Molecule Details

HAO-BIO-c9aafde3-7 View Submission
O=C(c1ccccn1)c1cnn2c(-c3ccncc3)ccnc12
Molecular Properties
SMILES:
O=C(c1ccccn1)c1cnn2c(-c3ccncc3)ccnc12
MW: 301.1
Fraction sp3: 0.0
HBA: 6
HBD: 0
Rotatable Bonds: 3
TPSA: 73.04
cLogP: 2.42
Covalent Warhead: ✗
Covalent Fragment: ✗

keto_def_heterocycle

Ketone

O=C(Oc1cncc(Br)c1)c1ccccn1

MAR-LAB-ca4662a6-10
0.256

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COc1ccc(N(C)C(=O)c2ccccn2)cc1OC

JON-UNI-93996c9d-1
0.230

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Oc1ccccn1

AAR-POS-0daf6b7e-37
0.226

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C=C(CC)N(C(=O)c1ccccn1)c1ccc(OC)c(OC)c1

JON-UNI-93996c9d-2
0.226

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O=C(/C=C/c1cnc2ccccc2n1)c1ccccn1

DRV-DNY-ae159ed1-17
0.225

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Cc1ccncc1NC(=O)CCc1ccccn1

BEN-DND-93268d01-4
0.222

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COc1cc(C2C(F)CN(C(=O)c3ccccn3)N=S2N)ccc1SC

JON-UNI-93996c9d-9
0.219

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O=C(CCl)N1CCN(Cc2ccccn2)CC1

DRR-IMP-38dce17f-5
0.217

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Cn1ncc2c(=O)[nH]c(CN3CCCC(C(=O)c4ccccn4)C3)nc21

MAR-TRE-c8530538-95
0.216

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N#Cc1ccccc1COC(=O)c1ccccn1

MAR-TRE-14ce9fd6-87
0.216

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Cc1nn2c(-c3cccnc3)ccnc2c1-c1ccc(F)cc1

MAT-POS-b5746674-121
0.211

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O=C(NCc1cccc(NC(=O)c2ccccn2)c1)c1cncnc1

MAR-TRE-92684b97-6
0.210

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COc1ccc(C2CC(C)=NN2C(=O)c2ccccn2)cc1OC

JON-UNI-93996c9d-12
0.210

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O=C(NC1CCC(NC(=O)c2cnc3ccccn3c2=O)C1)c1ccncc1

MAR-TRE-c8530538-51
0.210

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CCc1nn2c(-c3ccccn3)ccnc2c1-c1ccc(Br)cc1

MAT-POS-b5746674-122
0.208

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NC(=O)Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21

MAR-TRE-d0525fbf-34
0.208

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CC(=O)N1CCN(C(=O)Cc2ccccn2)CC1

JON-UIO-066ce08b-3
0.205

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O=C(CCl)N1CCN(c2ccccn2)CC1

SAD-SAT-5b1897b2-3
0.205

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O=c1c(-c2cccnc2)c[nH]cc1-c1ccccn1

ROM-UNK-ef52a3c9-1
0.205

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O=C(C1CCCN(c2ccncc2)C1)N1CCCCC1

GIA-UNK-30c7cb75-4
0.202

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3ccncc3)s2)CC1

NIM-UNI-310206f0-69
0.200

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O=C(C1CCN(c2ccncc2)CC1)N1CCCCC1

GIA-UNK-30c7cb75-1
0.200

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COC(C)(C)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-35
0.200

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O=C(Nc1cncc2ccccc12)C1(CNCc2ccccn2)CCOc2ccc(Cl)cc21

EDJ-MED-15e90dfc-4
0.200

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C=C(F)S1=NN(C(=O)c2ccccn2)CC(O)(F)C1c1ccc(SC)c(OC)c1

JON-UNI-93996c9d-8
0.198

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COc1ccc(C2CC(C(F)=C(N)N)=NN2C(=O)c2ccccn2)cc1OC

JON-UNI-93996c9d-4
0.198

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)n1cnccc1=O

NJA-MAN-00c90aa2-55
0.198

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O=C(c1ccccn1)N1CC(c2ccc3c(c2)OCO3)C=N1

JON-UNI-93996c9d-3
0.198

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O=C(CSc1ccccn1)N(c1ccncc1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-45
0.198

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COc1ccc(C2CC(C(Cl)=C(N)N)=NN2C(=O)c2ccccn2)cc1OC

JON-UNI-93996c9d-6
0.196

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)n1ccncc1=O

NJA-MAN-00c90aa2-64
0.196

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NC(=O)Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21

MAR-TRE-9c797165-19
0.196

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)n1nccn1

NJA-MAN-00c90aa2-32
0.196

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O=C(CCl)N1CCN(c2c(F)cc(-c3ccncc3)cc2F)CC1

NIM-UNI-310206f0-1
0.196

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O=C(Nc1ccccc1)N(c1cccnc1)c1ccccn1

DAR-DIA-fc970077-14
0.196

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CN(C(=O)c1ccccn1)c1ccc2c(c1)OCO2

JON-UNI-93996c9d-5
0.196

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O=C(CCl)N1CCN(Cc2ccncc2)CC1

DRR-IMP-38dce17f-6
0.195

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O=C(CSc1ccccn1)N(c1cncc(=O)[nH]1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-63
0.194

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Cc1ccncc1NC(=O)Cc1ccccc1Cc1ccccn1

THO-SYG-cc9e9a11-1
0.194

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O=C(Cc1ccccc1Cc1ccccn1)Nc1cnccc1CO

THO-SYG-cc9e9a11-5
0.194

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N#Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-29
0.193

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Clc1ccc(-c2ccnc3ncnn23)cc1

MAT-POS-b5746674-120
0.193

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COc1ccncc1NC(=O)Cc1ccc(Cl)c2cccnc12

BAR-COM-0f94fc3d-54
0.192

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O=C(CC(=O)Nc1ccncc1)Nc1ccccc1

GIA-UNK-3f36037a-7
0.192

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O=c1[nH]c(Nc2ccccc2)nc2nccc(-c3ccncc3)c12

MAT-POS-ea426761-15
0.192

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Cc1ccncc1NC(=O)C(C)c1cnn(C2(I)CC2)c1

DAR-DIA-0cde14eb-73
0.192

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Cc1nc2c(c(=O)[nH]1)CN(C(=O)Cc1ccccn1)C2

MAR-TRE-c8530538-98
0.192

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CC(=O)N1CCC2(CC1)CN(C(=O)c1cncc3ccccc13)CC(=O)N2c1cccc(Cl)c1

MIC-UNK-02d7a284-1
0.191

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COCCn1cc(CCNC(=O)c2ccncc2)c2cccnc21

MAR-TRE-3159af1a-27
0.190

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)n1cccnc1=O

NJA-MAN-00c90aa2-60
0.190

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O=C(NCc1ncco1)Nc1cncc(NC(=O)c2ccncc2)c1

IAN-BAS-e945b602-1
0.190

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Cc1ccncc1NC(=O)NC1(C#Cc2ccccn2)CC1

CHR-SOS-6c45c019-10
0.190

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)n1cccc1

NJA-MAN-00c90aa2-3
0.190

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O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2ccccn2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-8
0.189

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O=C(Nc1cncc2ccccc12)C1CN(Cc2ccccn2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-16
0.189

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CC(=O)N1CCN(C(=O)C(F)c2ccccn2)CC1

JON-UIO-066ce08b-1
0.188

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CN(Cc1ccccn1)C(=O)N1CCCCNS(=O)(=O)CC1

RIC-ARG-a8e88843-1
0.188

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CCC(c1ccncc1)N(C)C(=O)Cc1c[nH]c2ncccc12

RED-RED-10c9212c-49
0.188

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CNS(=O)(=O)C(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-49
0.188

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CCc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21

MAR-TRE-74c6519b-32
0.188

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O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1c[nH]n2ccnc12

EDJ-MED-6864a934-3
0.188

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COC(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-46
0.188

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O=C(Nc1cncc2ccccc12)C1(CNc2ccccn2)CCOc2ccc(Cl)cc21

EDJ-MED-15e90dfc-5
0.187

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Cc1cc(C)n2ncc(C(=O)Nc3ccc4ncsc4c3)c2n1

WIL-UNI-2a57d06c-29
0.187

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COc1ccccc1OCCNC(=O)c1cncc2ccccc12

MAT-POS-91829f0d-1
0.186

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Cc1ccncc1NC(=O)NC1(C#Cc2ccccn2)CCC1

CHR-SOS-6c45c019-7
0.186

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COc1ccccc1OCCNC(=O)c1cncc2ccccc12

MAR-UCB-f313ec4d-2
0.186

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Cc1ccncc1NC(=O)Nc1ccccc1CN1CCC(O)CC1

SAM-UNK-2684b532-8
0.186

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NC(=O)N1CCN(C(=O)C(O)(F)c2ccccn2)CC1

JON-UIO-066ce08b-2
0.186

View
COC1(C(=O)Nc2cncc3ccccc23)CCNc2ncc(Cl)cc21

ALP-POS-fe871b40-8
0.186

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Cc1ccncc1NC(=O)C1(n2cccn2)CCNCC1

MAR-TRE-67513f76-79
0.186

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COCCn1cc(CC(=O)NC(C)c2ccccn2)c2cccnc21

MAR-TRE-3159af1a-22
0.185

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Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1Cc1ccccn1

THO-SYG-cc9e9a11-3
0.185

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O=C(CSc1ccccn1)N(c1cnc(=O)[nH]c1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-58
0.185

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O=C(/C=C/c1cnc2ccccc2n1)c1ccncc1

DRV-DNY-ae159ed1-15
0.185

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N#Cc1ccc(NC(=O)CSc2ccccn2)cc1

MAR-TRE-1c920f6f-75
0.185

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

DAR-DIA-23aa0b97-4
0.185

View
Cc1ccncc1NC(=O)C(C)c1cnn(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-75
0.184

View
O=C(CSc1ccccn1)N(c1ncco1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-19
0.184

View
O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1(O)CC1

NJA-MAN-b8640440-6
0.184

View
N#Cc1ccc(Cc2ccccn2)c(CC(=O)Nc2cnccc2CO)c1

THO-SYG-cc9e9a11-7
0.183

View
O=C(Nc1ccccn1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-0fb4364c-1
0.183

View
CCC(=O)N1CCC2(CC1)CN(C(=O)c1cncc3ccccc13)CC(=O)N2c1cccc(Cl)c1

MIC-UNK-02d7a284-2
0.183

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O=C(Nc1ccccc1)Nc1cncc2nccn12

SID-ELM-2583a2cd-14
0.183

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Cc1ccncc1NC(=O)NC1(C#Cc2ccccn2)CCCC1

CHR-SOS-6c45c019-4
0.183

View
O=C(CCl)N1CCN(C(=O)Cc2ccc3cccc(-c4ccncc4)c3n2)CC1

IAN-BAS-44680fdf-1
0.183

View
O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)n1ccnc1

NJA-MAN-00c90aa2-10
0.183

View
COCCCN(C(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12)C(C)c1ccncc1

MAT-POS-b5746674-106
0.183

View
O=C(Nc1cncc2ccccc12)C1(CS(=O)(=O)c2ccccn2)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-4
0.183

View
O=C(NCc1ccccn1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-52f1549c-1
0.182

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NS(=O)(=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-37
0.182

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COc1ccccc1C(NC(=O)c1cncnc1)c1ccccn1

MAR-TRE-92684b97-84
0.182

View
O=C(Cc1cccc(Cl)c1)Nc1cnc2ccncn12

EDJ-MED-6e43a462-6
0.182

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O=C(NCc1ccccn1)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-4
0.182

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O=C(NCc1ccccn1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-8aee1169-1
0.182

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CC(=O)N1CCc2c(nc(-c3ccncc3)nc2NC(C)c2ncc[nH]2)C1

MAT-POS-ea426761-83
0.182

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Cc1ccncc1NC(=O)C(C)c1cnn(C2(C)CC2)c1

DAR-DIA-0cde14eb-70
0.182

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O=C(CC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CC2(COC2)C1

KAD-UNI-8a629cb0-39
0.181

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O=C(CSc1ccccn1)N(c1cnco1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-18
0.181

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O=C(CSc1ccccn1)N(c1cnsc1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-27
0.181

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Discussion:

Contributor: Hao Fan, Bioinformatics Institute (BII) Agency for Science, Technology and Research (A*STAR), Singapore - Fri, 17 Jun 2022 03:14:54 +0000