Molecule Details

DAR-DIA-5d6f1b43-12 View Submission
O=C1N(c2cccc(Cl)c2)CC2(CCCCC2)CN1c1cncc2ccccc12
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C1N(c2cccc(Cl)c2)CC2(CCCCC2)CN1c1cncc2ccccc12
MW: 405.16
Fraction sp3: 0.33
HBA: 2
HBD: 0
Rotatable Bonds: 2
TPSA: 36.44
cLogP: 6.29
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(Cc1cccc(Cl)c1)Nc1cncc2ccccc12

ADA-UCB-6c2cb422-1

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Cc1ccncc1N1CCN(c2cccc(Cl)c2)C1=O

JAG-UCB-cedd89ab-1

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O=C1N(c2ccccc2)CCCN1c1cccnc1

DAR-DIA-fc970077-6

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O=C1N(c2cccc(Cl)c2)CCCN1c1cncc2ccccc12

PET-UNK-7be94445-1
0.610

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O=C1N(c2cccc(Cl)c2)CCN1c1cncc2ccccc12

PET-UNK-7be94445-2
0.605

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O=C1N(c2cncc3ccccc23)CCC2(CCCCC2)N1c1cccc(Cl)c1

DAR-DIA-5d6f1b43-10
0.548

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

DAR-DIA-0f7b7cd9-7
0.535

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O=C1CCN(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-13
0.511

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

VLA-UCB-1dbca3b4-3
0.500

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COC1(c2cccc(Cl)c2)CCN(c2cncc3ccccc23)C1=O

ALP-UNI-dbb9503d-1
0.479

View
O=C1C(c2cccc(Cl)c2)CCCN1c1cncc2ccccc12

PET-UNK-c9c1e0d8-3
0.468

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O=C1N(c2cncc3ccccc23)CC[C@]1(O)c1cccc(Cl)c1

MAT-POS-8695a11f-3
0.462

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O=C1N(c2cncc3ccccc23)CC[C@@]1(O)c1cccc(Cl)c1

MAT-POS-8695a11f-1
0.462

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O=C1N(c2cncc3ccccc23)CCC1(O)c1cccc(Cl)c1

MAT-POS-d8472c4f-1
0.462

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COC1(c2cccc(Cl)c2)CCCN(c2cncc3ccccc23)C1=O

ALP-UNI-dbb9503d-2
0.459

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O=C1N(c2cncc3ccccc23)CCCC1(O)c1cccc(Cl)c1

EDJ-MED-96f6b92c-1
0.454

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

DAR-DIA-0f7b7cd9-5
0.447

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O=C1[C@H](c2cccc(Cl)c2)CCN1c1cncc2ccccc12

EDG-MED-5d232de5-8
0.447

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O=C1[C@@H](c2cccc(Cl)c2)CCN1c1cncc2ccccc12

EDG-MED-5d232de5-7
0.447

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O=C1C(c2cccc(Cl)c2)CCN1c1cncc2ccccc12

GIA-UNK-80c9bc96-1
0.447

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O=C1C(c2cccc(Cl)c2)CCN1c1cncc2ccccc12

PET-UNK-c9c1e0d8-4
0.447

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

DAR-DIA-0f7b7cd9-6
0.435

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CN1CCN(c2cncc3ccccc23)C(=O)[C@H]1c1cccc(Cl)c1

BEN-DND-d1eb1f41-7
0.423

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CN1CCN(c2cncc3ccccc23)C(=O)C1c1cccc(Cl)c1

MAT-POS-24589f88-14
0.423

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CC(=O)N1CCC2C(C1)CN(c1cncc3ccccc13)C(=O)N2c1cccc(Cl)c1

MIC-UNK-9582b2c5-3
0.421

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O=C1Nc2ccc(Cl)cc2C12CCN(c1cncc3ccccc13)C2=O

MAT-POS-a9372f04-1
0.420

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O=C1C(c2cccc(Cl)c2)OCCN1c1cncc2ccccc12

ALP-UNI-58319883-2
0.414

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O=C1[C@H](c2cccc(Cl)c2)OCCN1c1cncc2ccccc12

PET-UNK-431b3bfb-1
0.414

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

DAR-DIA-b80f1cd7-8
0.413

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CC(=O)N1CCC2(CC1)CN(c1cncc3ccccc13)C(=O)C2c1cccc(Cl)c1

MIC-UNK-d854bf4c-1
0.411

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CS(=O)(=O)N1CCC2(CC1)CN(c1cncc3ccccc13)C(=O)C2c1cccc(Cl)c1

MIC-UNK-d854bf4c-5
0.407

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

PET-UNK-4dc48bbe-4
0.406

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O=C1C(c2ccc(Cl)cc2)CCCN1c1cncc2ccccc12

ALP-POS-ce760d3f-8
0.406

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O=C(c1cncc2ccccc12)N1CCN(c2cccc(Cl)c2)C(=O)C1

ERI-UCB-d6de1f3c-2
0.404

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

DAR-DIA-b80f1cd7-7
0.404

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O=C1C(c2ccc(Cl)c(Cl)c2)CCCN1c1cncc2ccccc12

ALP-POS-e0fe77e5-1
0.402

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O=C1C(c2ccc(Cl)c(Cl)c2)CCCN1c1cncc2ccccc12

ALP-UNI-3735e77e-1
0.402

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O=C1C(c2cncc3ccccc23)=CCN1c1cccc(Cl)c1

PET-UNK-b870596d-1
0.400

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CC(=O)N1CCC2(CC1)CCN(c1cncc3ccccc13)C(=O)C2c1cccc(Cl)c1

MIC-UNK-d854bf4c-3
0.398

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

DAR-DIA-f6ee7aeb-6
0.396

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O=C1CCN(c2cncc3ccccc23)C(=O)N1c1ccccc1Cl

DAR-DIA-0f7b7cd9-10
0.396

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CS(=O)(=O)N1CCC2(CCN(c3cncc4ccccc34)C(=O)C2c2cccc(Cl)c2)CC1

MIC-UNK-d854bf4c-7
0.394

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O=C1C[C@]2(CCOc3ccc(Cl)cc32)CN1c1cncc2ccccc12

EDJ-MED-159244ea-3
0.394

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O=C1CC2(CCOc3ccc(Cl)cc32)CN1c1cncc2ccccc12

MAT-POS-983b399a-3
0.394

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

DAR-DIA-b80f1cd7-1
0.394

View
O=C1C(c2cncc3ccccc23)=CCCN1c1cccc(Cl)c1

PET-UNK-b870596d-2
0.392

View
O=C1[C@H](c2cccc(Cl)c2)CNN1c1cncc2ccccc12

PET-UNK-7b413b46-2
0.392

View
O=C1C(c2cccc(Cl)c2)CNN1c1cncc2ccccc12

PET-UNK-7b413b46-6
0.392

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

DAR-DIA-b80f1cd7-5
0.391

View
O=C1C[C@@H](N2C[C@]3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc32)N1

JAG-UCB-f37eaa14-6
0.391

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O=C1N(c2cncc3ccccc23)CCC12CCS(=O)(=O)c1ccc(Cl)cc12

ALP-POS-41e2080f-1
0.390

View
O=C1N(c2cncc3ccccc23)CCC12CCS(=O)(=O)c1ccc(Cl)cc12

EDJ-MED-d4864bdc-3
0.390

View
O=C1N(c2cncc3ccccc23)CCC12CCS(=O)(=O)c1ccc(Cl)cc12

EDJ-MED-94fddcec-4
0.390

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O=C1CN(c2cncc3ccccc23)C(=O)C12CCOc1ccc(Cl)cc12

DAR-DIA-0f7b7cd9-9
0.390

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O=C1Nc2ccc(Cl)cc2C12NCCN(c1cncc3ccccc13)C2=O

YVE-CNR-132fc2df-1
0.390

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O=C1N(Cc2ccc(Cl)cc2Cl)CCN1c1cncc2ccccc12

JUL-TUD-06b2044f-112
0.390

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O=C1N(c2cncc3ccccc23)CCC12CNS(=O)(=O)c1ccc(Cl)cc12

EDJ-MED-f9b78f78-4
0.389

View
O=C1N(c2cncc3ccccc23)CCC12CNS(=O)(=O)c1ccc(Cl)cc12

ALP-POS-4483ae88-1
0.389

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CNC(=O)CN(C)Cc1ccc(Cl)cc1N1CCN(c2cncc3ccccc23)C1=O

MAT-UCL-e2ab2224-1
0.389

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CS(=O)(=O)NCC1CN(c2cccc(Cl)c2)C(=O)CN1C(=O)c1cncc2ccccc12

MIC-UNK-25b9c114-1
0.387

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O=C1N(c2cncc3ccccc23)CCCC12COc1ccc(Cl)cc12

VLA-UNK-c65c1026-1
0.387

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CC(C)CS(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

EDJ-MED-3707c4bc-1
0.386

View
O=C1CC(N2C[C@]3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc32)C1

JAG-UCB-f37eaa14-9
0.385

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

DAR-DIA-b80f1cd7-9
0.385

View
O=C1N(c2cncc3ccccc23)CC[C@]12COc1ccc(Cl)cc12

JAG-UCB-f37eaa14-3
0.385

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NS(=O)(=O)NCC1CN(c2cccc(Cl)c2)C(=O)CN1C(=O)c1cncc2ccccc12

MIC-UNK-25b9c114-2
0.384

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O=C1CN[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-689df078-3
0.384

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Cc1ncn(-c2cncc3ccccc23)c(=O)c1-c1cccc(Cl)c1

DAR-DIA-5d6f1b43-8
0.384

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O=C1N(c2cncc3ccccc23)CCCC12CNc1ccc(Cl)cc12

DAR-DIA-6be260fc-6
0.383

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CS(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCCN(c3cncc4ccccc34)C2=O)C1

EDJ-MED-7587a9ee-2
0.382

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O=C1N(c2cncc3ccccc23)CCC12CN(S(=O)(=O)N1CCC1)Cc1ccc(Cl)cc12

ALP-POS-ecbed2ba-20
0.382

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

DAR-DIA-5d6f1b43-5
0.381

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O=C1N(c2cncc3ccccc23)CCC12CNc1ccc(Cl)cc12

DAR-DIA-6be260fc-1
0.381

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O=C1N(c2cncc3ccccc23)CC[C@]12CNc1ccc(Cl)cc12

JAG-UCB-f37eaa14-2
0.381

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CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCCN(c3cncc4ccccc34)C2=O)C1

ALP-POS-133e7cd9-1
0.381

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O=c1[nH]cc(-c2cccc(Cl)c2)c(=O)n1-c1cncc2ccccc12

PET-UNK-e8933450-1
0.380

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CC(C)[C@H]1CN(c2cncc3ccccc23)C(=O)C12CNc1ccc(Cl)cc12

DAR-DIA-6be260fc-4
0.380

View
CNC(=O)CN1Cc2ccc(Cl)cc2C2(C1)C(=O)N(c1cncc3ccccc13)CC21CC1

LUO-POS-f7b1afe6-3
0.378

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

VLA-UCB-1dbca3b4-17
0.378

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

PET-UNK-4dc48bbe-6
0.378

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

VLA-UCB-1dbca3b4-6
0.378

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O=c1c(-c2cccc(Cl)c2)cccn1-c1cncc2ccccc12

DAR-DIA-5d6f1b43-1
0.378

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O=C1OC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UNK-db5e3064-2
0.378

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C[C@H]1CN(c2cncc3ccccc23)C(=O)C12CNc1ccc(Cl)cc12

DAR-DIA-6be260fc-3
0.377

View
O=C1N(c2cncc3ccccc23)CC[C@@]12CCOc1ccc(Cl)cc12

EDJ-MED-159244ea-1
0.377

View
O=C1N(c2cncc3ccccc23)CCC12CCOc1ccc(Cl)cc12

MAT-POS-983b399a-1
0.377

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O=C1N(c2cncc3ccccc23)CCC12CCOc1ccc(Cl)cc12

ALP-POS-477dc5b7-4
0.377

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CC(C)[C@]1(O)C[C@@H](N2C[C@]3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc32)C1

JAG-UCB-f37eaa14-7
0.377

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CN1CCN(S(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

LUO-POS-ed2cfb03-1
0.377

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

VLA-UCB-1dbca3b4-18
0.376

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O=C1C(c2ccc(F)c(Cl)c2)CCN1c1cncc2ccccc12

BEN-DND-d1eb1f41-15
0.376

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O=C1C(c2cccc(Cl)c2)CCNN1c1cncc2ccccc12

PET-UNK-7b413b46-5
0.376

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

PET-UNK-abc197b8-1
0.376

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O=C1[C@H](c2cccc(Cl)c2)CCNN1c1cncc2ccccc12

PET-UNK-7b413b46-1
0.376

View
O=C1N(c2cncc3ccccc23)CCCC12CCOc1ccc(Cl)cc12

ALP-POS-477dc5b7-5
0.376

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CC(C)C[C@H]1CN(c2cncc3ccccc23)C(=O)C12CNc1ccc(Cl)cc12

DAR-DIA-6be260fc-2
0.376

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CS(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

EDJ-MED-7587a9ee-3
0.376

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O=C1N(c2cncc3ccccc23)CCC[C@@]12CCOc1ccc(Cl)cc12

MAT-POS-e20a5dfb-2
0.376

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

DAR-DIA-b80f1cd7-11
0.376

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O=C1N(c2cncc3ccccc23)CCC[C@]12CCOc1ccc(Cl)cc12

MAT-POS-e20a5dfb-1
0.376

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

DAR-DIA-b80f1cd7-10
0.376

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O=C1N(c2cncc3ccccc23)CCCC12CCOc1ccc(Cl)cc12

ALP-POS-e0fe77e5-7
0.376

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O=C1N(c2cncc3ccccc23)CCCC12CCNc1ccc(Cl)cc12

ALP-POS-e0fe77e5-13
0.376

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Discussion:

Contributor: Daren Fearon, Diamond Light Source Ltd - Wed, 07 Oct 2020 00:24:37 +0000