Molecule Details

ERI-UCB-ce40166b-4 View Submission
O=C(Cc1cncc2ccccc12)Nc1cccc(Oc2cccnc2)c1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Cc1cncc2ccccc12)Nc1cccc(Oc2cccnc2)c1
MW: 355.13
Fraction sp3: 0.05
HBA: 4
HBD: 1
Rotatable Bonds: 5
TPSA: 64.11
cLogP: 4.6
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(Cc1cncc2ccccc12)Nc1cccc(Oc2cccc(=O)[nH]2)c1

ERI-UCB-ce40166b-3
0.682

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O=C(Cc1cncc2ccccc12)Nc1cc(Cl)cc(Oc2cccnc2)c1

ERI-UCB-ce40166b-8
0.679

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N#Cc1cc(NC(=O)Cc2cncc3ccccc23)cc(Oc2cccnc2)c1

ERI-UCB-ce40166b-12
0.648

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O=C(Cc1cncc2ccccc12)Nc1cccc(OC2CC(=O)N2)c1

ERI-UCB-ce40166b-1
0.640

View
O=C(Cc1cncc2ccccc12)Nc1cccc(OC2CCC(=O)N2)c1

ERI-UCB-ce40166b-2
0.611

View
O=C(Cc1cncc2ccccc12)Nc1cccc(Cl)c1

PET-UNK-8922bd3c-1
0.608

View
N#Cc1cccc(NC(=O)Cc2cncc3ccccc23)c1

DAR-DIA-23aa0b97-19
0.605

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O=C(Cc1cncc2ccccc12)Nc1ccccc1

DAR-DIA-23aa0b97-20
0.573

View
COc1cccc(Oc2cc(Cl)cc(NC(=O)Cc3cncc4ccccc34)c2)n1

MAT-POS-6344a35d-1
0.485

View
O=C(Cc1cncc2ccccc12)Nc1cc(Cl)cc(Oc2cccc(=O)[nH]2)c1

ERI-UCB-ce40166b-7
0.485

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O=C(Cc1cncc2ccccc12)Nc1cc(Cl)cc(OC2CC(=O)N2)c1

ERI-UCB-ce40166b-5
0.475

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N#Cc1cc(NC(=O)Cc2cncc3ccccc23)cc(OC2CC(=O)N2)c1

ERI-UCB-ce40166b-9
0.470

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N#Cc1cc(NC(=O)Cc2cncc3ccccc23)cc(Oc2cccc(=O)[nH]2)c1

ERI-UCB-ce40166b-11
0.466

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O=C(Cc1cncc2ccccc12)Nc1cc(Cl)cc(OC2CCC(=O)N2)c1

ERI-UCB-ce40166b-6
0.461

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O=C(Cc1cncc2ccncc12)Nc1cccc(Cl)c1

BEN-DND-61647d40-16
0.460

View
N#Cc1cc(NC(=O)Cc2cncc3ccccc23)cc(OC2CCC(=O)N2)c1

ERI-UCB-ce40166b-10
0.456

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O=C(Cc1cncc2ccccc12)Nc1ccc(Cl)s1

NAU-LAT-2fed8305-8
0.453

View
O=C(Cc1cncc2cnccc12)Nc1cccc(Cl)c1

BEN-DND-61647d40-15
0.448

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O=C(Cc1cc(Cl)cc(Oc2cccnc2)c1)Nc1cncc2ccccc12

MAT-POS-9ff17035-3
0.443

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O=C(Cc1cncc2ccccc12)NCc1cccc(Cl)c1

DAR-DIA-6a49afbe-1
0.432

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CN1CCN(C(=O)Cc2cncc3ccccc23)CC1COc1cccnc1

MIC-UNK-460e637d-3
0.422

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O=C(Cc1cncc2ccccc12)NCc1ccc(Cl)c(Cl)c1

DAR-DIA-6a49afbe-9
0.420

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CNc1cc(Cl)cc(CNC(=O)Cc2cncc3ccccc23)c1

DAR-DIA-6a49afbe-2
0.404

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O=C(Cc1cncc2ccccc12)NCc1cc(Cl)ccc1Cl

DAR-DIA-6a49afbe-7
0.402

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O=C(Cc1cncc2ccccc12)NCc1cc(Cl)ccc1F

DAR-DIA-6a49afbe-8
0.402

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CC(C)(C)Nc1cc(Cl)cc(CNC(=O)Cc2cncc3ccccc23)c1

DAR-DIA-6a49afbe-12
0.398

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O=C(Cc1cncc2ccccc12)NC1CNCc2ccc(Cl)cc21

DAR-DIA-6a49afbe-11
0.396

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O=C(Cc1cncc2ccccc12)NC1CCNc2ccc(Cl)cc21

DAR-DIA-6a49afbe-10
0.388

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N#Cc1cccc(NC(=O)Cc2cncc3ncccc23)c1

DAR-DIA-23aa0b97-18
0.385

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O=C(COc1cccc(Cl)c1)NCc1cncc2ccccc12

NAU-LAT-a5c7d7cb-8
0.381

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N#Cc1cncc(NC(=O)Cc2cncc3ccncc23)c1

BEN-DND-61647d40-6
0.368

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O=C(Cc1cccnc1)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-1
0.362

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CN1CCN(C(=O)Cc2cncc3ccccc23)CC1

MIC-UNK-a28eba03-2
0.360

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N#Cc1cncc(NC(=O)Cc2cncc3cnccc23)c1

BEN-DND-61647d40-5
0.358

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O=C(Cc1ccncc1Cl)Nc1cncc2ccccc12

RAL-THA-2d450e86-34
0.355

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CC(=O)Nc1ccc(N(C(=O)Cc2cncc3ccccc23)c2cccc(Cl)c2)cc1

MIC-UNK-d36ab305-3
0.352

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CC1(C)CCN(C(=O)Cc2cncc3ccccc23)CC1

MIC-UNK-a28eba03-4
0.352

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CC(=O)Nc1ccc(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)nc1

ALP-POS-c3a96089-3
0.351

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CC1(C)CCCN(C(=O)Cc2cncc3ccccc23)C1

MIC-UNK-a28eba03-3
0.351

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N#Cc1cccc(NC(=O)Cc2cccnc2)c1

DAR-DIA-23aa0b97-4
0.348

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CN1CCN(C(=O)Cc2cncc3ccccc23)CC1(C)C

MIC-UNK-a28eba03-1
0.347

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O=C(Cc1cccnc1)Nc1cccc(OC2CC(=NO)C2)c1

ANT-OPE-6e66bf84-1
0.347

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COc1cccc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-11
0.344

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O=C(Cc1cccc(Cl)c1CO)Nc1cncc2ccccc12

MAK-UNK-c749d764-32
0.340

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CC(C)CN(C(=O)Cc1cncc2ccccc12)c1ccc(N(C)C)cc1

MAK-UNK-b7886382-4
0.340

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CON=C1CC(Oc2cccc(NC(=O)Cc3cccnc3)c2)C1

ANT-OPE-6e66bf84-2
0.340

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CN(C)c1ccc(N(C(=O)Cc2cncc3ccccc23)c2cccc(Cl)c2)cc1

MIC-UNK-d36ab305-6
0.340

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CCCCN(C(=O)Cc1cncc2ccccc12)c1ccc(N(C)C)cc1

MAK-UNK-b7886382-3
0.337

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CNC(=O)Nc1ccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)Cc2cncc3ccccc23)nc1

ALP-POS-7c6e02c7-2
0.330

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CN1CCN(C(=O)Cc2cncc3ccccc23)CC1CNS(N)(=O)=O

MIC-UNK-460e637d-1
0.330

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O=C(Cc1cccnc1Cl)Nc1cccc(OCCc2ccccc2)c1

BAR-COM-4e090d3a-15
0.330

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N#Cc1cccc(NC(=O)C(=O)c2cncc3ccccc23)c1

MAK-UNK-6ca90168-25
0.330

View
O=C(Cc1cccc(C(F)(F)F)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-31
0.330

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O=C(Cc1ccccc1C(=O)O)Nc1cccnc1

MAK-UNK-a7b37c5e-2
0.330

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CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)cc1

ALP-POS-75715966-2
0.327

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Cc1ccc(N(Cc2cc[nH]n2)C(=O)Cc2cncc3ccccc23)cc1

ALP-POS-25b4df59-1
0.327

View
O=C(Cc1cccc(Br)c1)Nc1cncc2ccccc12

PET-UNK-c9c1e0d8-1
0.326

View
O=C(Cc1cnc(O)c2ccccc12)Nc1cccc(Cl)c1

MIC-UNK-66895286-5
0.326

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COc1ccccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-39
0.326

View
N#Cc1cccc(NC(=O)Cc2c[nH]c3ncccc23)c1

DAR-DIA-23aa0b97-1
0.323

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O=C(Cc1cc(F)ccc1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-26
0.323

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O=C(Cc1cccc(C2CC2)c1O)Nc1cccnc1

MAK-UNK-c749d764-13
0.323

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O=C(Cc1cncc(Cl)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-30
0.323

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O=C(Cc1ccccc1O)Nc1cncc2ccccc12

MAK-UNK-919546f0-4
0.322

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O=C(Cc1ccccc1Cl)Nc1cccnc1

MAK-UNK-a7b37c5e-1
0.322

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CCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-17
0.322

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CN(C)c1cnc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)Cc2cncc3ccccc23)nc1

ALP-POS-7c6e02c7-1
0.321

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Cc1nnc(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)s1

ALP-POS-b3306dea-1
0.321

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CN1CCN(C(=O)Cc2cncc3ccccc23)CC1COC1CC(=O)N1

MIC-UNK-460e637d-2
0.321

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CS(=O)(=O)NCc1c(F)cc(F)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-df536be7-1
0.321

View
O=C(Cc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

DAR-DIA-6a508060-1
0.321

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O=C(Cc1cccnc1Br)Nc1cccc(OCCn2cncn2)c1

BAR-COM-4e090d3a-35
0.321

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CN(C)c1ccc(N(C(=O)Cc2cncc3ccccc23)C2CCCCN2)cc1

MAK-UNK-b7886382-5
0.321

View
CC1CN(C(=O)Cc2cncc3ccccc23)Cc2ccc(Cl)c(Cl)c21

JUL-TUD-06b2044f-52
0.321

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CN(C)CCCN(Cc1cccs1)C(=O)Cc1cncc2ccccc12

ALP-POS-64a710fa-2
0.320

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CC(=O)N1CCN(C(C(=O)Cc2cncc3ccccc23)c2ccc(N(C)C)cc2)CC1

NAU-LAT-a5c7d7cb-5
0.320

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O=C(Cc1cncnc1)Nc1cccc(OC2CC(=O)N2)c1

BAR-COM-4e090d3a-39
0.320

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O=C(Cc1nnc(O)c2ccccc12)Nc1cccnc1

MAR-TRE-74c6519b-55
0.319

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COc1ccc(CC(=O)Nc2cncc3ccccc23)cc1

RAL-THA-2d450e86-4
0.319

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Cc1ccncc1CC(=O)Nc1cccc(Cl)c1

EDJ-MED-49816e9b-1
0.319

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CC(=O)Nc1ccc(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)cn1

MAT-POS-6c284e65-2
0.319

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CC(=O)Nc1ccc(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)cn1

ALP-POS-c3a96089-4
0.319

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COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-bbbbc21a-1
0.317

View
COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-3b92565d-1
0.317

View
COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-29
0.317

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O=C(Cc1cccc(C(F)F)c1O)Nc1cncc2ccccc12

MAK-UNK-c749d764-11
0.316

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O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cncc2ccccc12

MAT-POS-23a8a11a-1
0.316

View
O=C(Cc1cccc(F)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-10
0.316

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2ccccc12

ADA-UCB-6c2cb422-1
0.316

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CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)nc1

MAT-POS-6c284e65-1
0.315

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O=C(Cc1c[nH]c2ncccc12)Nc1cccnc1

KAL-WAB-eb347ebe-1
0.315

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O=C(Cc1cncc2ccccc12)N(CCC1CCCCC1)c1cccc(Cl)c1

MAT-POS-173a45da-1
0.315

View
O=C(Cc1cncc2ccccc12)N(Cc1ccsc1)c1cccc(Cl)c1

NAU-LAT-a5c7d7cb-4
0.315

View
Cc1ccc2c(c1)SCCCN2C(=O)Cc1cncc2ccccc12

UNK-UNK-2ede4078-90
0.315

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Cc1ccc(N(Cc2cscn2)C(=O)Cc2cncc3ccccc23)cc1

ALP-POS-c3a96089-1
0.314

View
Cc1ccc(N(Cc2c[nH]cn2)C(=O)Cc2cncc3ccccc23)cc1

ALP-POS-25b4df59-2
0.314

View
O=C(COc1cccc(Cl)c1)Nc1cncc2ccccc12

ALP-POS-f13221e1-2
0.313

View
COc1c(Cl)c(Cl)cc2c1C(C)C(C(=O)NCc1cncc3ccccc13)O2

JUL-TUD-06b2044f-69
0.312

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O=C(NCCOc1cccc(Oc2cccnc2)c1)c1cc(=O)[nH]c2ccccc12

ERI-UCB-ce40166b-16
0.312

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O=C(NCc1cccc(Cl)c1)c1cncc2ccccc12

ALP-POS-76eab5ce-2
0.312

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Discussion:

Contributor: Eric Jnoff, UCB - Wed, 17 Jun 2020 10:53:25 +0000