Molecule Details

DAR-DIA-d6e5861b-7 View Submission
Cc1ccncc1-n1cc(-c2c[nH]c(=O)[nH]c2=O)c(-c2cc(Cl)cc(OCCC(F)(F)F)c2)cc1=O
Molecular Properties
SMILES:
Cc1ccncc1-n1cc(-c2c[nH]c(=O)[nH]c2=O)c(-c2cc(Cl)cc(OCCC(F)(F)F)c2)cc1=O
MW: 518.1
Fraction sp3: 0.17
HBA: 6
HBD: 2
Rotatable Bonds: 6
TPSA: 109.84
cLogP: 4.24
Covalent Warhead: ✗
Covalent Fragment: ✗

high halogen content (>3)

O=C(Cc1cccc(Cl)c1)Nc1cncc2ccccc12

ADA-UCB-6c2cb422-1

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Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-6

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CCCOc1cc(Cl)cc(-c2cc(=O)n(-c3cnccc3C)cc2-c2c[nH]c(=O)[nH]c2=O)c1

DAR-DIA-d6e5861b-8
0.833

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O=c1[nH]cc(-c2cn(-c3cncc4ccccc34)c(=O)cc2-c2cc(Cl)cc(OCCC(F)(F)F)c2)c(=O)[nH]1

DAR-DIA-d6e5861b-3
0.685

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Cc1ccncc1-n1cc(-c2ccccc2C#N)c(-c2cc(Cl)cc(OCCC(F)(F)F)c2)cc1=O

DAR-DIA-d6e5861b-5
0.682

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CCCOc1cc(Cl)cc(-c2cc(=O)n(-c3cncc4ccccc34)cc2-c2c[nH]c(=O)[nH]c2=O)c1

DAR-DIA-d6e5861b-4
0.564

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CCCOc1cc(Cl)cc(-c2cc(=O)n(-c3cnccc3C)cc2-c2ccccc2C#N)c1

DAR-DIA-d6e5861b-6
0.558

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COc1cc(Cl)cc(-c2cc(=O)n(-c3cnccc3C)cc2-c2ccccc2C#N)c1

DAR-DIA-d6e5861b-10
0.496

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N#Cc1ccccc1-c1cn(-c2cncc3ccccc23)c(=O)cc1-c1cc(Cl)cc(OCCC(F)(F)F)c1

DAR-DIA-d6e5861b-1
0.484

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CCCOc1cc(Cl)cc(-c2cc(=O)n(-c3cncc4ccccc34)cc2-c2ccccc2C#N)c1

DAR-DIA-d6e5861b-2
0.386

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O=c1[nH]cc(-c2cc(-c3cc(Cl)cc(OCc4ccccc4)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1

VLA-UNK-792b5d03-1
0.366

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O=C1CC(c2cc(Cl)cc(OCCC(F)(F)F)c2)C(c2c[nH]c(=O)[nH]c2=O)CN1c1cncc2ccccc12

DAR-DIA-f6ee7aeb-4
0.365

View
O=c1[nH]cc(-c2cc(-c3cc(Cl)cc(OCc4ccccc4F)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1

VLA-UNK-792b5d03-2
0.356

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O=c1[nH]cc(-c2cc(-c3cc(Cl)cc(OCc4ccccc4Cl)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1

VLA-UNK-792b5d03-3
0.351

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COc1cc(Cl)cc(-c2cc(=O)n(-c3cncc4ccccc34)cc2-c2ccccc2C#N)c1

DAR-DIA-d6e5861b-9
0.333

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CCn1cc(-c2cccc(Cl)c2)c(=O)n(-c2cnccc2C)c1=O

PET-UNK-94460c07-4
0.294

View
CCCOc1cc(Cl)cc(C2CC(=O)N(c3cncc4ccccc34)CC2c2c[nH]c(=O)[nH]c2=O)c1

DAR-DIA-f6ee7aeb-5
0.294

View
Cc1ccncc1-n1c(=O)[nH]cc(-c2cccc(Cl)c2)c1=O

PET-UNK-5eca9d1d-1
0.291

View
Cc1ccncc1-n1cc(C#N)cc(-c2cccc(Cl)c2)c1=O

ADA-UCB-6c2cb422-5
0.286

View
Cc1ccncc1-n1c(=O)c(-c2cccc(Cl)c2)cn(C)c1=O

PET-UNK-94460c07-3
0.276

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N#Cc1ccccc1C1CN(c2cncc3ccccc23)C(=O)CC1c1cc(Cl)cc(OCCC(F)(F)F)c1

DAR-DIA-f6ee7aeb-2
0.274

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O=c1[nH]cc(-c2cc(-c3cc(Cl)c(F)c(OCc4ccccc4Cl)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1

VLA-UNK-792b5d03-4
0.260

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCC(=O)c2ccc(C#N)c([N+](=O)[O-])c2)c1

CHO-MSK-6e55470f-23
0.259

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Cc1ccncc1-n1ccnc1C

IND-SYN-2c708b29-1
0.255

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CC(=O)NCCOc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

NAU-LAT-0543f7f2-1
0.254

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Cc1ccncc1CN1C(=O)C(=O)c2ccc(-c3cc(Cl)cc(OC4CC(=O)N4)c3)cc21

DAR-DIA-53551c05-7
0.254

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O=C(Cc1cc(Cl)cc(OCCC(F)(F)F)c1)Nc1cncc2ccccc12

DAR-DIA-0587064e-1
0.252

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCCNS(C)(=O)=O)c1

NAU-LAT-0543f7f2-2
0.250

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CCOc1cc(-c2cnccc2C)cn(-c2cc(Cl)cc(N3CCCC3=O)c2)c1=O

BEN-VAN-5787f7d3-7
0.244

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Cc1ccncc1-c1ccc(=O)n(-c2cc(Cl)cc(N3CCCC3=O)c2)c1

BEN-VAN-5787f7d3-6
0.242

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ncc[nH]2)c1

RAL-THA-6b94ceba-1
0.238

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Cc1ccncc1N1CC(OCCc2ncnc3[nH]ccc23)C(c2cccc(Cl)c2)C1=O

VLA-UCB-00f2c2b3-4
0.236

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCC(=O)N2CC[C@]3(CO)CCC[C@@H]23)c1

CHO-MSK-6e55470f-4
0.236

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Cc1ccncc1N1C(=O)C=C(c2cccc(Cl)c2)C1=O

VLA-UCB-00f2c2b3-5
0.235

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ccc([C@H]3C[C@H]3C)o2)c1

CHO-MSK-6e55470f-8
0.234

View
Cc1ccncc1N1CC(OCCc2ncnc3[nH]nnc23)C(c2cccc(Cl)c2)C1=O

VLA-UCB-00f2c2b3-3
0.233

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Cc1ccncc1-n1c(=O)ccn(-c2cccc(Cl)c2)c1=O

PET-UNK-5eca9d1d-2
0.233

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C=CC(=O)NC1CN(c2cc(C)cc(Cl)c2)C(=O)N(c2cnccc2C)C1

AGN-NEW-63f62ae9-1
0.231

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2cnc[nH]2)c1

RAL-THA-6b94ceba-3
0.229

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COc1cc(Cl)cc(OC(=O)Nc2cnccc2C)c1

MAT-POS-0d6fb2dd-1
0.229

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COc1cc(Cl)cc(OC(=O)Nc2cnccc2C)c1

MAT-POS-6c3d76b3-1
0.229

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCCN2CCOCC2C)c1

MAT-POS-500ca5bf-1
0.229

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCCN2CCOC[C@H]2C)c1

CHO-MSK-6e55470f-1
0.229

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2cn[nH]c2-c2ccccc2)c1

CHO-MSK-6e55470f-6
0.229

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Cc1noc(COc2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)n1

CHO-MSK-6e55470f-5
0.227

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ncn[nH]2)c1

RAL-THA-6b94ceba-2
0.227

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2cnn(C)c2C(F)F)c1

MAT-POS-f42f3716-7
0.227

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2cn(CCCN)nn2)c1

CHO-MSK-6e55470f-16
0.227

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COC(=O)c1ccc(-c2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)c(OC)c1

MAT-POS-f42f3716-3
0.226

View
O=C1CC(c2cccc(Cl)c2)C(c2c[nH]c(=O)[nH]c2=O)CN1c1cncc2ccccc12

DAR-DIA-f6ee7aeb-6
0.225

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Cc1ccncc1N1C(=O)CCN(c2cccc(Cl)c2)C1=O

PET-UNK-5eca9d1d-3
0.225

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CC(=O)Nc1cnccc1-c1cc(Cl)cc(C(C)C(=O)Nc2cnccc2C)c1

MAK-UNK-f203cb68-7
0.225

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COc1cc(N)cnc1NC(=O)COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

CHO-MSK-6e55470f-10
0.225

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Cc1ccncc1-n1c2c(ccc1=O)N(CC(=N)N)CCC2

KIM-UNI-60f168f5-7
0.224

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Cc1ccncc1-n1c2c(ccc1=O)N(CC(N)=O)CCC2

KIM-UNI-60f168f5-8
0.224

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CCOc1cnc(-c2cnccc2C)cc1-c1cc(Cl)cc(C(=O)Nc2ccco2)c1

BEN-VAN-5787f7d3-14
0.223

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Cc1ccncc1-n1c(=O)c2cc(F)c(Cl)cc2n(-c2ccccc2)c1=O

MAK-UNK-9e4a73aa-31
0.222

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COc1cc(Cl)cc(N(CCC2CCCCC2)C(=O)Nc2cnccc2C)c1

MAT-POS-136e7878-2
0.222

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2cc(-c3ccc(Cl)cc3)no2)c1

CHO-MSK-6e55470f-19
0.221

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Cc1ccncc1-n1cc(Cc2cccc(Cl)c2)nn1

ALP-POS-95b75b4d-11
0.221

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Cc1ccncc1-n1c2c(ccc1=O)N(CCC(=N)N)CCC2

KIM-UNI-60f168f5-9
0.220

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Cc1ccncc1N1CCN(c2cccc(Cl)c2)C1=O

JAG-UCB-cedd89ab-1
0.220

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2n[nH]c3ccccc23)c1

MAT-POS-173a45da-2
0.220

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COc1ccc(-c2cc(COc3cc(Cl)cc(CC(=O)Nc4cnccc4C)c3)on2)cc1

CHO-MSK-6e55470f-22
0.220

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Cc1ccncc1NC(=O)N(C)c1cc(Cl)cc(OC2CC(=O)N2)c1

MAR-UCB-ad2ff052-1
0.220

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ccn[nH]2)c1

RAL-THA-6b94ceba-4
0.220

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Cc1ccncc1N1C(=O)NC[C@@H](c2cccc(Cl)c2)C1=O

PET-UNK-eda34f30-1
0.220

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ccc(OC(F)F)cc2F)c1

CHO-MSK-6e55470f-13
0.219

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CCN1C[C@@H](c2cccc(Cl)c2)C(=O)N(c2cnccc2C)C1=O

PET-UNK-7a31b064-4
0.219

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCS(N)(=O)=O)c1

NAU-LAT-0543f7f2-5
0.219

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ccc(OCc3ccccc3F)cc2)c1

CHO-MSK-6e55470f-21
0.218

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2ccc(S(C)(=O)=O)cc2Cl)c1

MAT-POS-f42f3716-2
0.218

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COc1cc(Cl)cc(C(CCC2CCCCC2)C(=O)Nc2cnccc2C)c1

ALP-POS-3fc1724e-7
0.217

View
Cc1ccncc1NC(=O)N(CCC1CCCCC1)c1cc(Cl)cc(OC2CC(=O)N2)c1

DAR-DIA-1d7f034a-1
0.217

View
Cc1ccncc1NC(=O)N(CCC1CCCCC1)c1cc(Cl)cc(OC2CC(=O)N2)c1

MAR-UCB-ad2ff052-3
0.217

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2cnc([C@H]3C[C@H]3C)o2)c1

CHO-MSK-6e55470f-9
0.216

View
Cc1ccncc1CN1C(=O)C(=O)c2ccc(-c3cccc(Cl)c3)cc21

DAR-DIA-53551c05-3
0.215

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2ccc(C)c(F)c2F)c1

MAT-POS-f42f3716-6
0.215

View
C=C(COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1)c1ccc([C@H]2C[C@@H]2C)o1

CHO-MSK-6e55470f-18
0.215

View
Cc1ccncc1N1C(=O)CCNC1=O

KIM-UNI-60f168f5-2
0.215

View
COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

MAT-POS-c9973a83-1
0.215

View
CC(=O)NCCc1c[nH]c2c(CC(=O)Nc3cnccc3C)cc(Cl)cc12

NAU-LAT-0543f7f2-3
0.215

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CC(=O)NCCc1c[nH]c2c(CC(=O)Nc3cnccc3C)cc(Cl)cc12

NAU-LAT-30527ac5-5
0.215

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CCCCC(C(=O)Nc1cnccc1C)c1cc(Cl)cc(OC2CC(=O)N2)c1

JAN-GHE-f4ca5a00-15
0.214

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2ncc[nH]2)c1

RAL-THA-6b94ceba-9
0.214

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C=C(COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1)c1csc(C(C)C)n1

CHO-MSK-6e55470f-3
0.214

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CCOc1cnc(-c2c(C)cc(Cl)nc2F)cc1-c1cc(Cl)cc(C(=O)Nc2ccco2)c1

BEN-VAN-5787f7d3-19
0.214

View
Cc1ccncc1NC(=O)C(CCC1CCCCC1)c1cc(Cl)cc(OC2CC(=O)N2)c1

ALP-POS-3fc1724e-5
0.214

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC(=O)N2)c1

WIL-MOD-03b86a88-1
0.214

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC(=O)N2)c1

TRY-UNI-2eddb1ff-7
0.214

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Cc1ccncc1N1C(=O)CCN(CCC(=N)N)C1=O

KIM-UNI-60f168f5-5
0.214

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COc1cccc(CC(Nc2cnccc2C)C(F)(F)F)c1

ALP-POS-95b75b4d-15
0.213

View
Cc1ccncc1N1C(=O)CC(c2cccc(Cl)c2)C1=O

VLA-UCB-1dbca3b4-4
0.213

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COc1ccc2ccccc2c1COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

CHO-MSK-6e55470f-20
0.213

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2cnc[nH]2)c1

RAL-THA-6b94ceba-11
0.213

View
CCOc1cnc(-c2c(C)cc(F)nc2F)cc1-c1cc(Cl)cc(C(=O)Nc2ccco2)c1

BEN-VAN-5787f7d3-15
0.212

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Cc1ccncc1N1CCC(c2cccc(Cl)c2)C1=O

EDJ-MED-e66f2cc5-1
0.211

View
Cc1ccncc1N1CCC(c2cccc(Cl)c2)S1(=O)=O

EDJ-MED-49816e9b-4
0.211

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Cc1ccncc1-n1c2c(ccc1=O)N(CCC(N)=O)CCC2

KIM-UNI-60f168f5-10
0.211

View
CCCOc1cc(Cl)cc(C2CC(=O)N(c3cncc4ccccc34)CC2c2ccccc2C#N)c1

DAR-DIA-f6ee7aeb-3
0.211

View
CCc1cc(F)ccc1-c1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

MAT-POS-f42f3716-4
0.211

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ccn(-c3cc(F)ccc3F)n2)c1

CHO-MSK-6e55470f-12
0.209

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Discussion:

Contributor: Daren Fearon, Diamond Light Source Ltd - Tue, 23 Feb 2021 10:44:04 +0000