Molecule Details

ERI-UCB-b3e6b0c2-18 View Submission
O=C1N(c2cncc3cc(CN4CCNCC4)ccc23)CC[C@]12COc1ccc(Cl)cc12
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C1N(c2cncc3cc(CN4CCNCC4)ccc23)CC[C@]12COc1ccc(Cl)cc12
MW: 448.17
Fraction sp3: 0.36
HBA: 5
HBD: 1
Rotatable Bonds: 3
TPSA: 57.7
cLogP: 3.36
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(Nc1cncc2ccccc12)[C@@H]1COc2ccc(Cl)cc21

EDJ-MED-12c115cc-1

View

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

JAG-UCB-f37eaa14-3
0.604

View
COCCOc1ccc2c(N3CC[C@]4(COc5ccc(Cl)cc54)C3=O)cncc2c1

ERI-UCB-b3e6b0c2-19
0.595

View
O=C1N(c2cncc3ccc(F)cc23)CCC12COc1ccc(Cl)cc12

MAT-POS-8293a91a-8
0.562

View
O=C1N(c2cncc3ccccc23)CCCC12COc1ccc(Cl)cc12

VLA-UNK-c65c1026-1
0.514

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

EDJ-MED-159244ea-1
0.464

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

ALP-POS-477dc5b7-4
0.464

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

MAT-POS-983b399a-1
0.464

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O=C1N(c2cncc3ccccc23)CC[C@]12COc1cc(F)c(Cl)cc12

JAG-UCB-f37eaa14-1
0.447

View
O=C(Nc1cncc2cc(CN3CCNCC3)ccc12)[C@@H]1COc2ccc(Cl)cc21

ERI-UCB-b3e6b0c2-14
0.430

View
CNC(=O)CN1CC2(CCN(c3cncc4cc(Cl)ccc34)C2=O)c2cc(Cl)ccc2C1=O

EDG-MED-b1ef7fe3-4
0.421

View
O=C(Nc1cncc2cc(CN3CCNCC3)ccc12)[C@@H]1CCOc2ccc(Cl)cc21

ERI-UCB-8d4e5055-1
0.416

View
O=C(Nc1cncc2cc(CN3CCNCC3)ccc12)C1CCOc2ccc(Cl)cc21

MAK-UNK-8be7dca9-1
0.416

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

MAT-POS-e20a5dfb-1
0.412

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

ALP-POS-477dc5b7-5
0.412

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

MAT-POS-e20a5dfb-2
0.412

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

ALP-POS-e0fe77e5-7
0.412

View
O=C1CCC2(COc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-c65c1026-2
0.410

View
CNC(=O)CN1CC2(CCN(c3cncc4cc(F)ccc34)C2=O)c2cc(Cl)ccc2C1=O

EDG-MED-b1ef7fe3-3
0.402

View
O=C1N(c2cncc3ccncc23)CCCC12CCOc1ccc(Cl)cc12

ALP-POS-e0fe77e5-8
0.400

View
N#CC1(CS(=O)(=O)N2CC3(CCN(c4cncc5cc(Cl)ccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-9f4ac58c-1
0.398

View
O=C1N(c2cncc3ccccc23)C(=O)[C@@]2(CCOc3ccc(Cl)cc32)N1CN1CCNCC1

VLA-UCB-34f3ed0c-15
0.395

View
CN(c1ccc2c(N3CCC4(CCS(=O)(=O)c5ccc(Cl)cc54)C3=O)cncc2c1)S(C)(=O)=O

EDJ-MED-94fddcec-6
0.395

View
CN1C[C@@H](C(=O)Nc2cncc3cc(CN4CCNCC4)ccc23)c2cc(Cl)ccc21

ERI-UCB-b3e6b0c2-13
0.394

View
CS(=O)(=O)Nc1ccc2c(N3CCC4(CCS(=O)(=O)c5ccc(Cl)cc54)C3=O)cncc2c1

EDJ-MED-ede5c6cb-1
0.392

View
CS(=O)(=O)Nc1ccc2c(N3CCC4(CCS(=O)(=O)c5ccc(Cl)cc54)C3=O)cncc2c1

EDJ-MED-94fddcec-7
0.392

View
CNC(=O)CN1CC2(CCN(c3cncc4cc(S(C)(=N)=O)ccc34)C2=O)c2cc(Cl)ccc2C1=O

EDJ-MED-7d88f880-1
0.389

View
COC1(CS(=O)(=O)N2CC3(CCN(c4cncc5cc(Cl)ccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-9f4ac58c-5
0.388

View
O=C1N(c2cncc3ccccc23)C(=O)[C@@]2(CCOc3ccc(Cl)cc32)N1CCN1CCNCC1

VLA-UNK-f702bf1c-7
0.385

View
N#CCN1C[C@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-aa57768f-2
0.382

View
N#CCN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-aa57768f-8
0.382

View
CS(=O)(=O)Nc1ccc2c(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)C(=O)c5ccc(Cl)cc54)C3=O)cncc2c1

EDJ-MED-9f4ac58c-3
0.380

View
CS(=O)(=O)c1ccc2c(N3CCC4(CCS(=O)(=O)c5ccc(Cl)cc54)C3=O)cncc2c1

EDJ-MED-94fddcec-5
0.379

View
O=C1NCCN1CCN1C[C@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc21

JAG-UCB-f37eaa14-5
0.378

View
Cc1nc(CN2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)c[nH]1

EDJ-MED-0d144977-1
0.377

View
CS(=N)(=O)c1ccc2c(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)C(=O)c5ccc(Cl)cc54)C3=O)cncc2c1

EDJ-MED-7d88f880-3
0.375

View
O=C1NCC2(COc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-c65c1026-6
0.375

View
O=C1c2ccc(Cl)cc2[C@@]2(CCN(c3cncc4ccccc34)C2=O)CN1Cc1ccno1

PET-UNK-37c7074c-1
0.375

View
O=C1c2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)CN1Cc1ccno1

PET-UNK-37c7074c-3
0.375

View
O=C1c2ccc(Cl)cc2[C@@]2(CCN(c3cncc4ccccc34)C2=O)CN1Cc1ccon1

PET-UNK-37c7074c-2
0.375

View
O=C1c2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)CN1Cc1ccon1

PET-UNK-37c7074c-4
0.375

View
CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4cc(NS(C)(=O)=O)ccc34)C2=O)C1

MAT-POS-b4d6b7fc-7
0.373

View
O=C1N(c2cncc3ccccc23)CC[C@]12CN(CCn1ccnc1)c1ccc(Cl)cc12

JAG-UCB-f37eaa14-8
0.372

View
O=C1c2ccc(Cl)cc2[C@@]2(CCN(c3cncc4ccccc34)C2=O)CN1Cc1nnco1

PET-UNK-aa57768f-1
0.372

View
O=C1c2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)CN1Cc1nnco1

PET-UNK-aa57768f-7
0.372

View
C#CCN1C[C@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-aa57768f-3
0.371

View
C#CCN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-aa57768f-9
0.371

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

JAG-UCB-f37eaa14-2
0.370

View
O=C1N(c2cncc3ccccc23)CCC12CNc1ccc(Cl)cc12

DAR-DIA-6be260fc-1
0.370

View
COC1(CS(=O)(=O)N2CC3(CCN(c4cncc5cc(NS(C)(=O)=O)ccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-9f4ac58c-7
0.370

View
O=C1N(c2cncc3cc(NS(=O)(=O)C4CC4)ccc23)CCC12CCS(=O)(=O)c1ccc(Cl)cc12

EDJ-MED-ede5c6cb-2
0.369

View
CS(=O)(=O)c1ccc2c(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)C(=O)c5ccc(Cl)cc54)C3=O)cncc2c1

EDJ-MED-9f4ac58c-4
0.368

View
CNC(=O)C1(N2CC3(CCN(c4cncc5cc(S(C)(=N)=O)ccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-7d88f880-2
0.368

View
O=C(Nc1cncc2ccccc12)[C@]1(OCCn2cc(CN3CCNCC3)cn2)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-27
0.366

View
CNC(=O)C1(N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5cc(S(C)(=O)=O)ccc45)C3=O)C2)CC1

LUO-POS-e1dab717-9
0.366

View
CNC(=O)CN1C[C@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

MIK-ENA-37e0b697-1
0.365

View
CNC(=O)CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-14142a25-10
0.365

View
CNC(=O)CN1C[C@@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

LUO-POS-9931618f-2
0.365

View
CNC(=O)CN1C[C@@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

MIK-ENA-794411b8-1
0.365

View
CNC(=O)CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

EDJ-MED-8bb691af-8
0.365

View
CNC(=O)CN1C[C@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

LUO-POS-9931618f-1
0.365

View
CNC(=O)CN1C[C@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-14142a25-1
0.365

View
CN(CC#N)S(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

ALP-POS-ecbed2ba-17
0.364

View
O=C1N(c2cncc3ccccc23)CCC12CCNc1ccc(Cl)cc12

DAR-DIA-6be260fc-5
0.364

View
O=C(C1CCOc2ccc(Cl)cc21)N(CCNC1CNC1)c1cncc2cc(CN3CCNCC3)ccc12

MAK-UNK-83e0a0b4-2
0.362

View
CNC(=O)C1(N2CC3(CCN(c4cncc5cc(S(C)(=O)=O)ccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-976a33d5-2
0.360

View
CNC(=O)CN1CC2(CCN(c3cncc4cc(NS(C)(=O)=O)c(F)cc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-c6bcc80b-13
0.360

View
CNC(=O)C1(N2CC3(CCN(c4cncc5cc(S(C)(=O)=O)ccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

LUO-POS-e1dab717-10
0.360

View
CNC(=O)C1(N2CC3(CCN(c4cncc5cc(S(C)(=O)=O)ccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-33064c06-7
0.360

View
CNC(=O)CN1C[C@]2(CCN(c3cncc4cc(NS(C)(=O)=O)c(F)cc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-c6bcc80b-6
0.360

View
COC(=O)CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

JOH-MSK-4bb3d434-1
0.359

View
NC1(CNC(=O)CN2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-33064c06-2
0.359

View
CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5cc(S(C)(=O)=O)ccc45)C3=O)C2)CC1

MAT-POS-853c0ffa-22
0.358

View
COC1(CS(=O)(=O)N2CC3(CCN(c4cncc5cc(S(C)(=O)=O)ccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-9f4ac58c-8
0.358

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

JAG-UCB-f37eaa14-6
0.357

View
O=C1N(c2cncc3ccccc23)CCC12CN(CC(F)(F)Cl)Cc1ccc(Cl)cc12

VLA-UNK-3bd6fc51-1
0.357

View
O=C1N(c2cncc3ccccc23)CCC12CN(Cc1nncs1)Cc1ccc(Cl)cc12

PET-UNK-7e9559de-4
0.356

View
Cn1nccc1CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

EDJ-MED-0d144977-3
0.356

View
Cn1nccc1CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

EDJ-MED-cc48ee33-7
0.356

View
O=C1N(c2cncc3ccccc23)CC[C@]12CN(Cc1nncs1)Cc1ccc(Cl)cc12

PET-UNK-7e9559de-1
0.356

View
O=C1N(c2cncc3ccccc23)CCC12CN(Cc1nncs1)Cc1ccc(Cl)cc12

MAT-POS-96396902-1
0.356

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

MAT-POS-a9372f04-1
0.356

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

DAR-DIA-0f7b7cd9-9
0.355

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

ALP-POS-41e2080f-1
0.355

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

EDJ-MED-d4864bdc-3
0.355

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

EDJ-MED-94fddcec-4
0.355

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

EDJ-MED-f9b78f78-4
0.355

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

ALP-POS-4483ae88-1
0.355

View
CCN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

ALP-POS-ecbed2ba-18
0.354

View
O=C1c2ccc(Cl)cc2[C@@]2(CCN(c3cncc4ccccc34)C2=O)CN1Cc1nncs1

PET-UNK-6af7266d-1
0.354

View
O=C1N(c2cncc3ccccc23)CC[C@]12CN(CCNC1CC1)c1ccc(Cl)cc12

JAG-UCB-f37eaa14-4
0.354

View
O=C1c2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)CN1Cc1nncs1

PET-UNK-6af7266d-3
0.354

View
Cn1ccnc1CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

EDJ-MED-0d144977-5
0.353

View
CNC(=O)C1(N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)COC1

ALP-POS-c3a90b22-4
0.353

View
O=C1N[C@]2(COc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-83c3754c-1
0.353

View
O=C1NC2(COc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-70dd90ef-4
0.353

View
O=C1CC2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

MAT-POS-94643566-1
0.352

View
O=C1CC2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

BEN-BAS-c2bc0d80-6
0.352

View
O=C1C[C@@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-05e51b3f-5
0.352

View
O=C1C[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-50c39ae8-2
0.352

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

JAG-UCB-f37eaa14-9
0.352

View

Discussion:

Contributor: Eric Jnoff, UCB - Tue, 26 Jan 2021 12:12:31 +0000