Molecule Details

DAR-DIA-0f7b7cd9-2 View Submission
O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1cccc(Cl)c1
Molecular Properties
SMILES:
O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1cccc(Cl)c1
MW: 368.04
Fraction sp3: 0.05
HBA: 5
HBD: 0
Rotatable Bonds: 3
TPSA: 44.0
cLogP: 3.92
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C1NC2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-29506327-1

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O=C1C(c2cccc(Cl)c2)CCCN1c1cncc2ccccc12

PET-UNK-c9c1e0d8-3

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O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1

DAR-DIA-0f7b7cd9-1
0.712

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O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1

HAO-BIO-c9aafde3-2
0.712

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O=c1sn(-c2cncc3ccccc23)c(=O)n1Cc1cccc(Cl)c1

DAR-DIA-0f7b7cd9-4
0.667

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O=c1sn(-c2cncc3ccccc23)c(=O)n1Cc1ccccc1

DAR-DIA-0f7b7cd9-3
0.444

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O=C1CN(c2cncc3ccccc23)C(=O)N1Cc1cccc(Cl)c1

DAR-DIA-0f7b7cd9-5
0.389

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O=C1CN(Cc2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

DAR-DIA-b80f1cd7-1
0.380

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O=C1N(c2cncc3ccccc23)C(=O)C2(CCOCC2)N1Cc1cccc(Cl)c1

DAR-DIA-b80f1cd7-13
0.380

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O=C1CCN(Cc2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

DAR-DIA-b80f1cd7-2
0.379

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O=C1N(c2cncc3ccccc23)C(=O)C2(CCNCC2)N1Cc1cccc(Cl)c1

DAR-DIA-b80f1cd7-14
0.363

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O=C1N(c2cncc3ccccc23)C(=O)C2(CCOC2)N1Cc1cccc(Cl)c1

DAR-DIA-b80f1cd7-11
0.350

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O=C1N(c2cncc3ccccc23)C(=O)C2(CCNC2)N1Cc1cccc(Cl)c1

DAR-DIA-b80f1cd7-12
0.346

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O=c1sn(-c2cncc3ccccc23)c(=O)n1-c1cccc(Cl)c1

DAR-DIA-0f7b7cd9-6
0.344

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O=C1N(Cc2cccc(Cl)c2)CC2(CCOCC2)C(=O)N1c1cncc2ccccc12

DAR-DIA-b80f1cd7-3
0.343

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O=C1N(c2cncc3ccccc23)C(=O)C2(CCCN2)N1Cc1cccc(Cl)c1

DAR-DIA-b80f1cd7-10
0.337

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O=C1N(c2cncc3ccccc23)C(=O)C2(CCCO2)N1Cc1cccc(Cl)c1

DAR-DIA-b80f1cd7-9
0.333

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O=C1N(Cc2cccc(Cl)c2)CC2(CCNCC2)C(=O)N1c1cncc2ccccc12

DAR-DIA-b80f1cd7-4
0.330

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O=C1N(Cc2cccc(Cl)c2)CC2(CCOC2)C(=O)N1c1cncc2ccccc12

DAR-DIA-b80f1cd7-6
0.327

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O=C1N(Cc2cccc(Cl)c2)CC2(CCCO2)C(=O)N1c1cncc2ccccc12

DAR-DIA-b80f1cd7-7
0.327

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O=C1N(Cc2cccc(Cl)c2)CC2(CCNC2)C(=O)N1c1cncc2ccccc12

DAR-DIA-b80f1cd7-5
0.327

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O=C1N(Cc2cccc(Cl)c2)CC2(CCCCO2)C(=O)N1c1cncc2ccccc12

DAR-DIA-b80f1cd7-8
0.324

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Cc1nc(N)sc1CN1CCN(Cc2cccc(Cl)c2)C1=O

ALP-POS-91609ae9-2
0.315

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O=C1C2C=CC=CC2[Se]N1c1cccc2ccccc12

AMI-CSI-2ea5bed6-7
0.313

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Cc1nc[nH]c1CN1CCN(Cc2cccc(Cl)c2)C1=O

ALP-POS-91609ae9-1
0.310

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O=c1c2ncccc2n(Cc2cccc(Cl)c2)c(=O)n1Cc1ccccn1

MAR-TRE-b77b7921-62
0.309

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Clc1cccc(CN2CCOCC2)c1

AAR-POS-0daf6b7e-29
0.307

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Clc1cccc(CN2CCOCC2)c1

JOH-IMS-1436231f-6
0.307

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(Cc2cccc(Cl)c2)CC1

ERI-UCB-a0b0dbcb-12
0.306

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N=CC1CN(Cc2cccc(Cl)c2)CCO1

ASH-SAT-43770c7d-3
0.306

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Clc1cccc(CN2CCC(c3ccc4cc3C4)CC2)c1

SAD-SAT-7d5528d9-21
0.306

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O=c1c2ncccc2n(Cc2cccc(Cl)c2)c(=O)n1Cc1ccncc1

MAR-TRE-4b834d9a-80
0.305

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O=C(NCc1cccc(Cl)c1)c1cncc2ccccc12

ALP-POS-76eab5ce-2
0.300

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O=c1c2ncccc2n(Cc2cccc(Cl)c2)c(=O)n1Cc1cccnc1

MAR-TRE-b77b7921-33
0.299

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O=C(Cc1cccc(Cl)c1)Nc1c(O)ncc2ccccc12

JOH-UNI-6fede743-4
0.297

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O=C(Cc1cccc(Cl)c1)Nc1c(F)ncc2ccccc12

RUB-POS-1325a9ea-18
0.293

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O=C(Cc1cccc(Cl)c1)Nn1cnc2ccccc2c1=O

JAN-GHE-5a013bed-3
0.293

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O=C1C(c2cccc(Cl)c2)CCC(C2CO2)N1c1cncc2ccccc12

MIC-UNK-0a05c952-2
0.291

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O=C(CCl)N1CC2CC1CN2Cc1cccc(Cl)c1

DAN-LON-a5fc619e-8
0.291

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O=C(Cc1cccc(Cl)c1)Nc1c(C(F)F)ncc2ccccc12

JOH-UNI-6fede743-2
0.290

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O=C1Nc2cc1ccc2C1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-11
0.287

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O=C1CN(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-3
0.287

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O=S(=O)(Cc1cccc(Cl)c1)Nc1cncc2ccccc12

ALP-POS-76eab5ce-1
0.286

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O=c1ccccn1Cc1nnnn1Cc1cccc(Cl)c1

VLA-UNK-0ffe3317-4
0.286

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NC(=O)C1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

DAN-LON-a5fc619e-1
0.284

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CC1(C)CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

DAN-LON-a5fc619e-2
0.284

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-3
0.284

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

MED-COV-4280ac29-15
0.284

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

AAR-POS-d2a4d1df-35
0.284

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

HYO-UNK-49a60884-1
0.284

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O=CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-2
0.284

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O=c1c2ncccc2n(Cc2cccc(Cl)c2)c(=O)n1Cc1ccc2c(c1)OCO2

MAR-TRE-b77b7921-79
0.283

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O=C(Cl)N1CCN(Cc2cccc(Cl)c2)CC(c2cc(O)ccc2O)C1

AVI-UNI-c9bf710f-1
0.283

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O=C(Cc1cccc(Cl)c1)Nc1onc2ccccc12

VLA-UNK-4cf5aa07-2
0.281

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CC(=O)Nc1cnccc1C1CCN(Cc2cccc(Cl)c2)C1

SAD-SAT-7d5528d9-35
0.280

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NC(=O)CCN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

NAU-LAT-4ce8bf23-2
0.280

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O=C1CC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-6
0.278

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O=C1COC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UNK-db5e3064-1
0.277

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O=C1CO[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-689df078-2
0.277

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CC(=O)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-23d9e1b1-1
0.277

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C=CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1

MAK-UNK-6ca90168-13
0.277

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1c1ccccc1

DAN-LON-a5fc619e-5
0.277

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O=C(Cc1cccc(Cl)c1)Nc1c(CC(F)(F)F)ncc2ccccc12

JOH-UNI-3fc3434e-11
0.276

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O=C(Cc1cccc(Cl)c1)Nc1c(CC(F)(F)F)ncc2ccccc12

JOH-UNI-ee5ed7c8-11
0.276

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Cn1cc(-c2cccc(Cl)c2)c(=O)n(-c2cncc3ccccc23)c1=O

PET-UNK-94460c07-1
0.276

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Cc1ccn(-c2cncc3ccccc23)c(=O)c1-c1cccc(Cl)c1

DAR-DIA-5d6f1b43-3
0.276

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CC(C)[C@@H]1CN(Cc2cccc(Cl)c2)CCN1C(=O)CCl

DAN-LON-a5fc619e-4
0.275

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ccccc12

ADA-UCB-6c2cb422-1
0.275

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O=C1CN(c2cncc3ccccc23)C(=O)N1c1cccc(Cl)c1

DAR-DIA-0f7b7cd9-7
0.274

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N#Cc1ncc2ccccc2c1NC(=O)Cc1cccc(Cl)c1

JOH-UNI-3fc3434e-8
0.274

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N#Cc1ncc2ccccc2c1NC(=O)Cc1cccc(Cl)c1

JOH-UNI-ee5ed7c8-8
0.274

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O=C(Cc1cncc2ccccc12)N(CCN1CCOCC1)Cc1cccc(Cl)c1

DAR-DIA-6a49afbe-5
0.273

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C[C@H]1CO[C@H](CO)CN1Cc1cccc(Cl)c1

JOH-IMS-1436231f-2
0.273

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CC(=O)Nc1cnccc1C1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-6
0.273

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CC1CN(Cc2cccc(Cl)c2)CCN1C(=O)CCl

MED-COV-4280ac29-13
0.273

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N#CN1CCC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-7b413b46-7
0.272

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N#CN1CC[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-7b413b46-3
0.272

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CCn1cc(-c2cccc(Cl)c2)c(=O)n(-c2cncc3ccccc23)c1=O

PET-UNK-94460c07-2
0.272

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O=C(Cc1cncc2ccccc12)NCc1cccc(Cl)c1

DAR-DIA-6a49afbe-1
0.272

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NC(=O)C1C2CC(CN2C(=O)CCl)N1Cc1cccc(Cl)c1

MAK-UNK-ec98eaf6-44
0.272

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O=c1c(-c2cccc(Cl)c2)c(CN2CCOCC2)ccn1-c1cncc2ccccc12

DAR-DIA-5d6f1b43-13
0.270

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O=c1c(-c2cccc(Cl)c2)c(C(F)(F)F)ccn1-c1cncc2ccccc12

DAR-DIA-5d6f1b43-4
0.270

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CC(C)(C)c1ccn(-c2cncc3ccccc23)c(=O)c1-c1cccc(Cl)c1

DAR-DIA-5d6f1b43-11
0.270

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O=C(Cc1cccc(Cl)c1)Nc1snc2ccccc12

PET-UNK-158bee2a-1
0.270

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O=C(Cc1cccc(Cl)c1)Nc1snc2ccccc12

VLA-UNK-4cf5aa07-1
0.270

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O=C1C(c2cccc(Cl)c2)CC(C2CO2)N1c1cncc2ccccc12

MIC-UNK-0a05c952-1
0.269

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)C[C@@H]1Cc1ccccc1

DAN-LON-a5fc619e-10
0.269

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O=C(Cc1cccc(Cl)c1)Nc1nncc2ccccc12

MAT-POS-3cc264b0-1
0.269

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O=C(Cc1cccc(Cl)c1)Nc1nncc2ccccc12

EDJ-MED-50fe53e8-1
0.269

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CC(=O)N[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

SAD-SAT-c989feaa-3
0.269

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O=c1c(-c2cccc(Cl)c2)c(Cl)ccn1-c1cncc2ccccc12

DAR-DIA-5d6f1b43-5
0.268

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O=C(Cc1cccc(Cl)c1)Nn1cn[nH]c1=O

JAN-GHE-5a013bed-4
0.267

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O=C1NC[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-abc197b8-1
0.267

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O=C1NCC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-18
0.267

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COc1ccc(CCn2c(=O)c3ncccc3n(Cc3cccc(Cl)c3)c2=O)cc1OC

MAR-TRE-b77b7921-24
0.266

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O=C(CCc1cccc(Cl)c1)Nc1cncc2ccccc12

ALP-POS-f13221e1-3
0.266

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NC(=O)C[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

SAD-SAT-c989feaa-5
0.266

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O=C1N(c2cccc(Cl)c2)CCN1c1cncc2ccccc12

PET-UNK-7be94445-2
0.266

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O=C1N[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-4dc48bbe-6
0.265

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O=C1NC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-17
0.265

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C=C(Cc1ccno1)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1

SEA-TRI-9e600f3c-1
0.265

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O=c1ccn(-c2cccc(Cl)c2)c(=O)n1-c1cncc2ccccc12

PET-UNK-4dc48bbe-4
0.265

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Discussion:

Contributor: Daren Fearon, Diamond Light Source Ltd - Tue, 26 Jan 2021 10:53:24 +0000