Molecule Details

DRA-CSI-3ab97369-17 View Submission
Brc1ccc(-c2nnc(NCc3ccccc3)s2)s1
Molecular Properties
SMILES:
Brc1ccc(-c2nnc(NCc3ccccc3)s2)s1
MW: 352.282
Fraction sp3: 0.08
HBA: 5
HBD: 1
Rotatable Bonds: 4
TPSA: 37.81
cLogP: 4.6412
Covalent Warhead: ✗
Covalent Fragment: ✔️
Source
Enamine BB: BBV-148911072

Filter9_metal

aryl bromide

O=C(NC1CCN(C(=O)CCl)CC1)c1ccccc1

AAR-POS-0daf6b7e-5

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Cc1ccc(C(=O)N2CCN(C(=O)CCl)CC2)cc1

AAR-POS-d2a4d1df-25

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1

AAR-POS-0daf6b7e-15

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Brc1ccc(-c2nnc(NCc3ccccc3)s2)s1

DRA-CSI-3ab97369-17
1.000

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)c1ccccc1

DRA-CSI-3ab97369-14
0.462

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)c1ccccc1

DRA-CSI-13f611db-2
0.462

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)C1CCCC1

DRA-CSI-3ab97369-15
0.377

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)C1CCCC1

DRA-CSI-13f611db-3
0.377

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)c1ccc(F)cc1

DRA-CSI-57d71107-2
0.371

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)c1ccc(F)cc1

DRA-CSI-3ab97369-16
0.371

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)C1CCN(C(=O)c2ccccc2)CC1

DRA-CSI-3ab97369-13
0.366

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)C1CCN(C(=O)c2ccccc2)CC1

DRA-CSI-13f611db-1
0.366

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NC(=O)C1CCN(C(=O)c2csc(NCc3ccccc3)n2)CC1

MAR-TRE-fd17a9b8-6
0.298

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O=S1(=O)C=NC(NCc2ccccc2)C1

MAK-UNK-942dcb71-18
0.250

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O=S1(=O)CC(NCc2ccccc2)C=N1

MAK-UNK-942dcb71-17
0.246

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O=C(Cc1cccnc1)NCc1ccccc1

NAU-LAT-64f4b287-9
0.239

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O=S1(=O)C=CC(NCc2ccccc2)C1

MAK-UNK-752736de-12
0.235

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COc1ccc(CNc2nc(C)c(C(=O)NCc3ccco3)s2)cc1

MAR-TRE-fd17a9b8-81
0.233

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C=CC(=O)NC(C(=O)NCc1ccccc1)c1cccnc1

NIM-UNI-bb9030bf-1
0.229

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N#C/C(C(=O)NCc1ccccc1)=C(/O)CCl

JOH-UNI-c7afdb96-15
0.222

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CCCSCNCCc1ccccc1

MAK-UNK-194150d3-6
0.221

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COc1ccc(-c2nc3ccc(-c4ccc(NCc5ccccc5)nc4)cc3o2)cc1

DRA-CSI-3ab97369-10
0.216

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c1ccc(CCNCc2ccsc2)cc1

MAK-UNK-194150d3-10
0.214

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Cc1nnc2c(=O)n(CC(=O)NCc3ccccc3)c3cccnc3n12

MAR-TRE-3e4e6814-12
0.213

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O=C(CCl)Nc1nc2c(S(=O)(=O)NCCc3ccccc3)cccc2s1

DUN-NEW-f8ce3686-23
0.209

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O=C1CC(c2ccco2)Cc2nc(NCc3ccccc3)ncc21

MAR-TRE-f5c2d31c-1
0.209

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O=C1C(=O)N(Cc2ccccc2)c2cc(Br)ccc21

LOR-NEU-c8f11034-9
0.208

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NC(=O)c1ccc(F)c(NC(=O)C(=O)NCc2ccccc2)c1

WIL-UNI-1faa9b10-51
0.207

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O=C(CCl)CNC(=O)CC(=O)NCc1ccccc1

GIA-UNK-3f36037a-5
0.205

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O=C(NC(Cc1ccccc1)C(=O)NCc1ccno1)OCc1ccccc1

BAR-COM-4e090d3a-19
0.205

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CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCc2ccccc2)c2cccnc2)cc1

ALP-POS-02c6a514-57
0.202

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O=C(CCl)NC(=O)OCc1ccccc1

MAK-UNK-f983951f-5
0.200

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CS(=O)(=O)NC(Cc1ccccc1)C(=N)N

MAK-UNK-27459e11-12
0.200

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O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)NCc1ccccc1

MAR-TRE-04c86cea-6
0.198

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Nc1ccc(NC(=O)C2(NC(=O)NCc3ccccc3)CCCC2)cn1

MAR-TRE-f6f5f473-90
0.198

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O=C(CNc1cccc(NC(=O)C2CC=CC2)c1)NCc1ccccc1

AAR-UNI-c25c2f1e-21
0.198

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NS(=O)(=O)c1ccc(Br)cc1S(=O)(=O)NCCc1ccccc1

MAK-UNK-07311286-1
0.198

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Cc1ccc(NCc2ccccc2)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

NAU-LAT-f723e322-5
0.196

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O=C(Cc1cccc(Cl)c1)Nc1nncn1Cc1ccccc1

NAU-LAT-e1818702-9
0.195

View
O=C(C[C@H](NCc1ccccc1)C(=O)O)Nc1cccnc1

MAR-TRE-74c6519b-47
0.195

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O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1

LON-WEI-1908424e-1
0.195

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O=C(NCc1ccccc1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-2
0.195

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O=C(Cc1cccc(Cl)c1)Nc1nncs1

NAU-LAT-e1818702-10
0.195

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O=C(Cc1cccc(Cl)c1)Nc1nncs1

JAN-GHE-5a013bed-7
0.195

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CCCC(=O)NC(CC)Cc1ccccc1

ALE-UNK-fca05062-6
0.194

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O=C(NCc1cccnn1)NC(Cc1ccccc1)c1cccs1

BAR-COM-4e090d3a-29
0.193

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O=C(CC(=O)N1CCOCC1)NCc1ccccc1

GIA-UNK-3f36037a-6
0.192

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Cc1ccccc1-c1nc2scc(CCNS(=O)(=O)CCc3ccccc3)n2n1

MAT-POS-ea426761-3
0.192

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CS(=O)(=O)NC(CC(=N)N)Cc1ccccc1

MAK-UNK-27459e11-5
0.192

View
N#Cc1ccc(N(C(=O)c2cc[nH]n2)C(C(=O)NCc2ccccc2)c2cccnc2)cc1

ALP-POS-780445ae-5
0.190

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OCC(COc1csc(CCl)n1)OCc1ccccc1

MAR-TRE-36bf7dba-94
0.190

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Cc1ccc(-c2cc(-c3ccccc3Cl)nc(NC(=O)NCc3ccccc3)n2)cc1

MAT-GRU-7002a1a0-1
0.189

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NCc1ccc(CNc2cnc(CCl)[nH]2)cc1

MAR-TRE-87acfbcc-98
0.189

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O=C(Nc1nn2cnnc2s1)c1csc(-c2ccccc2)n1

WIL-UNI-d4749f31-9
0.189

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O=C(CCl)N1CCN(Cc2ccc(Br)s2)C(c2ccccc2)C1

SAL-INS-1c7a5a55-11
0.189

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CCn1c(=O)c(=O)n(CC(=O)NCc2ccccc2)c2cccnc21

MAR-TRE-3e4e6814-5
0.189

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O=[N+]([O-])c1cnc(Sc2nnc(-c3ccco3)n2-c2ccc(OCc3ccccc3)cc2)s1

LON-WEI-4d77710c-61
0.189

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O=[N+]([O-])c1cnc(Sc2nnc(-c3ccco3)n2-c2ccc(OCc3ccccc3)cc2)s1

LON-WEI-5e7d1b3e-61
0.189

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N=C(N)S(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-4
0.188

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N#Cc1cnc(SCCOc2ccccc2)nc1N

MAR-TRE-0fda4e82-34
0.188

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O=C(CCCN1C(=O)CSc2ncccc21)NCc1ccccc1

MAR-TRE-3e4e6814-84
0.188

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Cn1cc2c(n1)C(=O)N(C[C@@H]1CCCO1)CN2CCc1ccccc1

PAU-UNI-6d15a9f5-3
0.188

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O=S(=O)(NCCc1ccccc1)c1ccoc1

MIH-UNI-6b9ca91a-6
0.187

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O=C(NC1=CC=C(F)C1)Nc1ccc(CNc2ccccc2)cc1

CAS-DEP-e179b1f5-2
0.186

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CC(=O)N[C@H](C(=O)Nc1ccsc1)[C@@H](C)OCc1ccccc1

LAU-FAC-e2c8b4ad-1
0.186

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O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)NCc1ccco1

MAT-POS-b5746674-61
0.186

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O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCc1ccccc1

MAR-TRE-3e4e6814-73
0.186

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O=C(Cn1c(=O)c2nncn2c2ncccc21)NCc1ccccc1

MAR-TRE-74c6519b-27
0.186

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O=CNCCSCC(O)NCCc1ccccc1

MAK-UNK-194150d3-3
0.185

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O=c1c(NCc2cccc(Cl)c2)c(-n2nnc3ccccc32)c1=O

DAR-DIA-2964957d-6
0.185

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O=C(Cn1c(=O)n(-c2ccccc2)c2ncccc21)NCc1ccccc1

MAR-TRE-f6f5f473-94
0.185

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O=C1C(=O)N(CCn2nnnc2S(=O)(=O)Cc2ccccc2)c2ccccc21

NAU-LAT-ec9c7557-4
0.185

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CCc1nc(SCC(=O)NCc2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-a3327163-36
0.185

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CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1
0.185

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CC(=O)NCCc1ccccc1

ANT-DIA-b7f58f21-4
0.185

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ClCc1ncc(NCc2cccnc2)[nH]1

MAR-TRE-87acfbcc-76
0.184

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ClCc1n[nH]cc1NCc1ccco1

MAR-TRE-423310b6-65
0.184

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O=C(O)c1ccc(CNCc2c[nH]nc2-c2cccs2)cc1

RED-RED-10c9212c-12
0.184

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Cc1cc2c(=O)n(CC(=O)NCc3ccccc3)c3cccnc3n2n1

MAR-TRE-3e4e6814-14
0.184

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NS(=O)(=O)c1ccc(Br)c(S(=O)(=O)NCCc2ccccc2)c1

MAK-UNK-07311286-2
0.183

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Cn1ccn2c(CNc3nc4ccccc4s3)nnc2c1=O

WIL-UNI-2a57d06c-43
0.183

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CC(C)(C#N)OCc1ccccc1

MAK-UNK-be3f299e-2
0.182

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CS(=O)(=O)NC(Cc1ccccc1)c1nnc(CN2CCC=C(F)C2)s1

MAK-UNK-8145c7a0-8
0.182

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c1ccc2sc(-c3ccc(CNc4ccc5nnnn5n4)o3)nc2c1

MAT-POS-ea426761-5
0.182

View
O=C(CNc1cccc(NC(=O)c2ccccc2)c1)NCc1ccccc1

AAR-UNI-c25c2f1e-9
0.182

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O=C(NCc1nnc(CCc2ccccc2)o1)c1cncnc1

MAR-TRE-9d18ae8c-81
0.182

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c1ccc(CCNCSc2cnccn2)cc1

MAK-UNK-194150d3-2
0.182

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C(#Cc1cncnc1)CNCCc1ccccc1

MAK-UNK-194150d3-13
0.182

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CN1CCc2nc(NC(=O)c3ccc(Cc4ccccc4)cc3)sc2C1

MAT-POS-b5746674-27
0.181

View
O=C(Nc1ccccc1)Nc1cnccc1Cc1ccccc1

WIL-UNI-5578df48-11
0.181

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Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CCl

MAR-TRE-6a44bbf2-23
0.181

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N=C(N)CS(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-3
0.181

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CCc1nnc2c(=O)n(CC(=O)NCc3ccccc3)c3cccnc3n12

MAR-TRE-3e4e6814-7
0.180

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCc1ccccc1)c1cccnc1

LON-WEI-adc59df6-40
0.180

View
CCS(=O)(=O)c1ccc(CNS(=O)(=O)c2cnc(-c3ccccc3)s2)s1

JAR-KUA-41bd5a3d-14
0.180

View
CN1CC(O)C(CSCCOCNCCc2ccccc2)C1

MAK-UNK-194150d3-4
0.180

View
O=S(=O)(NCCc1ccccc1)c1c(F)cccc1CNCc1ccco1

SUG-SAT-4be79373-1
0.179

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O=c1[nH]c2ccc(-c3csc(NCc4ccc(F)cc4)n3)cc2o1

RED-RED-10c9212c-6
0.179

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CN(Cc1ccc(F)cc1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1

MAR-LAB-ff9967db-5
0.179

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c1ccc(CCNCc2cccn2-c2nnc(N3CCCCCC3)s2)cc1

MAT-POS-b5746674-8
0.179

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COCc1cc(C)nc(SCC(=O)NCc2ccccc2)c1C#N

MAR-TRE-a3327163-30
0.179

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O=S(=O)(Cc1ccccc1)Nc1cnccc1N1CCCC1

NAU-LAT-445f63e5-5
0.179

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O=C(NCc1ccccc1)NCc1cccc(NC(=O)c2ccccc2)c1

AAR-UNI-c25c2f1e-2
0.179

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Discussion:

Contributor: DR. ARINDAM TALUKDAR, CSIR-INDIAN INSTITUTE OF CHEMICAL BIOLOGY - Tue, 21 Apr 2020 12:28:23 +0000