Molecule Details

CCn1ccnc1-c1c(-c2ccccc2)ncn1CCSc1nccn1C
Check Availability on Manifold
Molecular Properties
SMILES:
CCn1ccnc1-c1c(-c2ccccc2)ncn1CCSc1nccn1C
MW: 378.16
Fraction sp3: 0.25
HBA: 7
HBD: 0
Rotatable Bonds: 7
TPSA: 53.46
cLogP: 3.96
Covalent Warhead:
Covalent Fragment:
Source
Mcule: MCULE-6194820077
MolPort: MolPort-016-601-645

Cc1nn(C)cc1-c1c(-c2ccccc2)ncn1CCNC(=O)c1ccncc1

MAT-POS-ea426761-86
0.292

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CCCCc1nc(-c2c(-c3ccccc3)ncn2Cc2ccncc2)c[nH]1

MAT-POS-ea426761-75
0.286

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Cn1ccnc1SCC(=O)Nc1ccc(C#N)cc1

MAR-TRE-a3327163-42
0.269

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Cc1onc(-c2ccccc2)c1C(=O)N(Cc1nccn1C)C1CC1

MAT-POS-ea426761-35
0.267

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Cn1ccnc1SCC(=O)Nc1sccc1C#N

MAR-TRE-a3327163-61
0.247

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COC(=O)Nc1sc(C)nc1-c1ccccc1

AAR-POS-0daf6b7e-35
0.236

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N#CCCn1cc(CO)c(-c2ccccc2)n1

MAR-TRE-0fda4e82-78
0.222

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Cc1ccn(CC(=O)NCc2nccn2CCc2ccccc2)c(=O)c1

BAR-COM-0f94fc3d-4
0.220

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Cn1ccnc1-c1ccc(S(N)(=O)=O)cc1

IND-SYN-830dcead-1
0.214

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Cn1ccnc1-c1ccc(S(N)(=O)=O)cc1

IND-SYN-5e5c1c3e-1
0.214

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Cn1ccnc1-c1ccc(S(N)(=O)=O)cc1

IND-SYN-a2b2ab0e-2
0.214

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CC(CNC(=O)CC(O)(c1nccn1C)C(F)(F)F)c1ccccc1

TAT-ENA-80bfd3e5-40
0.214

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CC(=O)Nc1ccc(Oc2nccc(Nc3sc(C)nc3-c3ccccc3)n2)cc1

ASH-UNK-40b46b30-17
0.212

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CC(=O)N1CCC(Cn2ccnc2-c2cc3ccccc3s2)CC1

MAT-POS-ea426761-89
0.211

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Cc1noc(CC(NC(=O)C(C)Cn2ccnc2)c2ccccc2)n1

BAR-COM-4e090d3a-38
0.205

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Cn1ccnc1-c1cccc(NS(C)(=O)=O)c1

IND-SYN-5e5c1c3e-4
0.204

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Cn1ccnc1-c1cccc(NS(C)(=O)=O)c1

IND-SYN-a2b2ab0e-4
0.204

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COc1cc(-c2nccn2CCO)c(OC)cc1SC

MAT-POS-ea426761-69
0.204

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Cc1nccn1CC(=O)N(c1ccccc1)C1C=CS(=O)(=O)C1

JAN-GHE-4287bd1a-7
0.204

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CC(NC(=O)NC(Cc1nccn1C)c1ccccc1)c1ncco1

BAR-COM-4e090d3a-28
0.204

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Cn1c(SCC(=O)Nc2nccs2)nnc1C(O)c1ccccc1

MAR-TRE-fd17a9b8-43
0.202

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O=C(O)c1ccc(Cn2cc(Cn3nc(-c4ccccc4)c4ccccc43)nn2)cc1

NAU-LAT-ec9c7557-6
0.202

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Cn1ccnc1CC(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-8190bb11-93
0.200

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N#CCCn1nc(-c2ccccc2)cc1O

MAR-TRE-1c920f6f-73
0.200

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CCn1ncnc1C(C)NC(=O)C(=O)c1cccn1C

MAT-POS-ea426761-28
0.196

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CCCCc1nc(-c2nccn2CCc2ccccn2)c[nH]1

MAT-POS-ea426761-52
0.194

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Cc1ccccc1C(C(=O)NCC(O)Cn1ccnn1)c1ccccc1

BAR-COM-4e090d3a-12
0.194

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C=CC(=O)N1CCN(Cc2cnc(-c3ccccc3)nc2)CC1

MAK-UNK-10dfa458-8
0.194

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O=C(CCl)N1CCN(Cc2cnc(-c3ccccc3)nc2)CC1

MAK-UNK-af83ef51-1
0.192

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

LON-WEI-1908424e-1
0.192

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Cc1c(C(=O)Nc2ccccc2)cnc2nc(SCC#N)nn12

MAR-TRE-a3327163-66
0.191

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CCn1cc(S(=O)(=O)Nc2cccnc2-n2cccn2)nc1C

TAT-ENA-80bfd3e5-21
0.190

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CCCCc1nc(-c2nccn2CC(F)(F)F)c[nH]1

MAT-POS-ea426761-49
0.190

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N#Cc1cnc2nc(-c3ccccc3)nn2c1N

MAT-POS-b5746674-118
0.188

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CC(=O)Nc1ncn(N(C(=O)Oc2ccccc2)c2cccnc2)n1

BEN-BAS-589c65df-1
0.187

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CCCCc1nc(-c2nccn2CCN(C)C)c[nH]1

MAT-POS-ea426761-51
0.186

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Cn1ccnc1-c1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-8
0.185

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O=C(CNc1c(-c2ccccc2)nc2ccccn12)N/N=C/c1cccc2ccccc12

ROD-LAS-d5538ff9-4
0.185

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Cc1cc(-c2ccccc2)nc(SCc2ccc(C#N)cc2)n1

MAR-TRE-14ce9fd6-41
0.184

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CC(=O)N[C@H](C(=O)NCC#CBr)[C@@H](C)Oc1ccccn1

MAK-UNK-1bb0b7ee-7
0.183

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Cc1cccc(-c2nccn2CCc2nc(C)cc(=O)[nH]2)n1

MAR-TRE-c8530538-14
0.181

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CN(C)Cc1csc(-c2nccn2Cc2ccsc2)c1

MAT-POS-ea426761-56
0.181

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Cc1c(C(=O)N2CCc3[nH]nc(-c4ccccc4)c3C2)cnc2cc(=O)[nH]n12

MAT-POS-ea426761-36
0.180

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c1ccc(SCCN2CCOCC2)cc1

AAR-POS-0daf6b7e-28
0.180

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O=C(Cn1nnc2ccccc21)N(Cc1ccccn1)c1cnc(-c2ccccc2)nc1

ALP-POS-c0c213c9-15
0.179

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CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2cncc2-c2ccccc2)cc1

RAL-THA-d07c7800-4
0.179

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CSCCC(NS(=O)(=O)/C=C/c1ccccc1)C(=O)N1CCN(C(=O)c2ccco2)CC1

TAT-ENA-80bfd3e5-41
0.178

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Cc1nc(-c2ccccc2)c(NCC(C2CCC(c3cn(C)nn3)N2)S(C)(=O)=O)s1

JAC-SHE-fb00f511-1
0.177

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NC(=O)C1CCN(C(=O)CSc2nc(-c3ccccc3)n(-c3nc4ccccc4s3)n2)CC1

MAT-POS-ea426761-92
0.177

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CCOC(=O)c1sc(NC(=O)CSc2ccccn2)c(C#N)c1C

MAR-TRE-0fda4e82-38
0.177

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Cc1nc(-c2ccccc2)c(NC(=O)C(=O)N2CCC(C(=O)Nc3ccccc3O)CC2)s1

JAR-IMP-ed466bb3-10
0.176

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COc1cc(-c2nccn2Cc2cccc3[nH]ccc23)cc2c1OCO2

MAT-POS-ea426761-71
0.176

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Cn1ccc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(-c3ccccc3)cc2)c1

MAD-UNK-84a4f939-1
0.176

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Cn1ccc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(-c3ccccc3)cc2)c1

MAD-UNK-b1ea4171-1
0.176

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CC1C(OCC2(c3ccccn3)CCCC2)CCCN1Cc1ccccc1

MAK-UNK-1bb0b7ee-4
0.175

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Cn1c(SCC(=O)Nc2cccnc2Cl)nnc1-c1ccc(Br)o1

MAR-TRE-9c797165-27
0.174

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COc1ccc(-c2nn(CCC#N)cc2CO)cc1

MAR-TRE-a3327163-78
0.173

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CCOC(=O)c1c(NC(=O)CSc2nc(C)cc(-c3ccccc3)n2)sc2c1CCCC2

MAR-TRE-f5c2d31c-32
0.173

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CCn1cc(C)c(C(=O)O)c1CC(=O)Nc1cccnc1

MAR-TRE-9c797165-94
0.173

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COC(=O)c1c(C)nn(-c2ccccc2)c1-c1cc(C)on1

LON-WEI-5e7d1b3e-63
0.173

View
COc1c(NC(=O)Cc2cccc(Cl)c2Cl)c(C)nn1C

JAG-UCB-a3ef7265-8
0.173

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COC(=O)c1c(C)nn(-c2ccccc2)c1-c1cc(C)on1

LON-WEI-4d77710c-63
0.173

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c1coc(CCn2ccnc2-c2cnc(N3CCCC3)s2)c1

MAT-POS-b5746674-3
0.173

View
O=C(CCc1cnn[nH]1)NC(Cn1cccn1)c1ccccc1

BAR-COM-4e090d3a-30
0.173

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COc1cc2c(cc1-c1nccn1CCc1cccc(F)c1)OCO2

MAT-POS-ea426761-70
0.172

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c1cn(Cc2ccsc2)c(-c2c[nH]cn2)n1

MAT-POS-ea426761-50
0.172

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COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CCl)cc1

NIM-UNI-13494739-8
0.171

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N#Cc1ccc(-c2ccccc2)nc1SCc1ccc(C(=O)O)cc1

MAR-TRE-14ce9fd6-48
0.171

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Cn1ccnc1C(NC(=O)c1cncnc1)c1ccc(Cl)cc1

MAR-TRE-66ac689e-56
0.171

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COc1cccc(C(NC(=O)c2cncnc2)c2nccn2C)c1

MAR-TRE-799db12b-19
0.171

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CCn1cc(-c2cccc(Cl)c2)c(=O)n(-c2cnccc2C)c1=O

PET-UNK-94460c07-4
0.171

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COc1ccc2c(=O)c(O)c(-c3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)oc2c1

MAR-UNI-c84db004-20
0.171

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c1ccc(-c2cc(Sc3nnc(-c4ccncc4)n3-c3ccccc3)n3ncnc3n2)cc1

MAT-POS-ea426761-1
0.171

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O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)Nc1cccnc1Cl

MAR-TRE-4b834d9a-29
0.171

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N#Cc1ccc(CSc2nnc(-c3ccccc3)o2)cc1

MAR-TRE-14ce9fd6-34
0.170

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CCCCc1nc(-c2nccn2Cc2ccncc2)c[nH]1

MAT-POS-ea426761-72
0.170

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CN(C)Cc1cc(-c2ccccc2)n(S(=O)(=O)c2cccnc2)c1

ANT-OPE-a517596a-1
0.170

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CC(=O)N1Cc2ccccc2[C@H](c2ccccc2)[C@H]1Cc1cccnc1

JAV-UNI-4503e1e6-1
0.170

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Cc1ccncc1NC(=O)C(CN1CCC(O)CC1)c1ccccc1

SAM-UNK-2684b532-10
0.170

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O=C(Cn1nnc2ccccc21)C(Cc1ccsc1)c1ccccc1

RAL-THA-4a5dabff-4
0.170

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Cc1ccc(C(Cc2ccn(C)c2)C(=O)Nc2nnc3ccccn23)cc1

ALP-POS-8ed8d9ec-16
0.170

View
O=C(Nc1ccccc1)Nc1cncc2nccn12

SID-ELM-2583a2cd-14
0.168

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COc1ccc(C(NC(=O)c2cncnc2)c2nccn2C)cc1

MAR-TRE-799db12b-28
0.168

View
O=C(CCn1ccnc1)N(c1ccccc1)C1C=CS(=O)(=O)C1

JAN-GHE-4287bd1a-8
0.167

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Cc1ccccc1NC(=O)c1cnc2nc(SCC#N)nn2c1C

MAR-TRE-0fda4e82-54
0.167

View
N#Cc1cccnc1SCC(=O)Nc1ccccc1

MAR-TRE-1c920f6f-42
0.167

View
N#CCN(CC#N)C(=O)CSc1ccccc1

MAR-TRE-14ce9fd6-17
0.167

View
CSCc1nc2ccccc2n1CC(=O)NC1CCOC1c1ccncc1

BAR-COM-4e090d3a-33
0.167

View
CCn1cc(-c2cccc(Cl)c2)c(=O)n(-c2cccnc2)c1=O

PET-UNK-94460c07-6
0.167

View
COCC(C(=O)Nc1cnccc1C)c1ccccc1

BEN-DND-93268d01-2
0.167

View
CC(=O)N1CCOC(CNc2cc(-c3ccccc3)nc3ccnn23)C1

MAR-TRE-dab8f6ea-32
0.167

View
COC(=O)/C=C1\SC(c2ccccc2)=NC1=O

MAT-POS-ea426761-7
0.167

View
CCCCc1nc(-c2nccn2Cc2ccoc2)c[nH]1

MAT-POS-ea426761-53
0.167

View
Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1nccn1C)c1ccc(C(C)(C)C)cc1

ALF-EVA-719172df-1
0.165

View
COC(=O)c1ccc(Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)o1

KOV-VNK-5e1a909f-13
0.165

View
COc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)cc1

KOV-VNK-5e1a909f-23
0.165

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CCN1C(=O)COC(CNC(=O)c2cncnc2)C1c1nccn1C

MAR-TRE-be9ff7d2-100
0.165

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O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1Cc1cccnc1

DAV-CRI-1c77f7a9-1
0.165

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Cc1ccc(N(Cc2ccn(C)c2)C(=O)Cn2cnc3ccccc32)cc1

ALP-POS-bad7201a-4
0.165

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O=C(CSc1nccc(O)n1)Nc1ccccc1Cl

MAR-TRE-f5c2d31c-67
0.165

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Discussion: