Molecule Details

MAK-UNK-f983951f-10 View Submission
CC(Cl)C(=O)Nc1ncnc2[nH]cnc12
Molecular Properties
SMILES:
CC(Cl)C(=O)Nc1ncnc2[nH]cnc12
MW: 225.04
Fraction sp3: 0.25
HBA: 4
HBD: 2
Rotatable Bonds: 2
TPSA: 83.56
cLogP: 0.92
Covalent Warhead: ✗
Covalent Fragment: ✔️
Source
Enamine BB: EN300-34723
Enamine SCR: Z199055114
Mcule: MCULE-6829562160
MolPort: MolPort-000-395-873

secondary_halide_sulfate

O=C(CCl)N1CCN(S(=O)(=O)c2cccs2)CC1

LON-WEI-8f408cad-3

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CC(C(=O)Nc1ncnc2[nH]cnc12)n1cnc2c1c(=O)n(C)c(=O)n2C

COM-UCB-1ef4e90e-17
0.521

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O=C(COc1ccccc1F)Nc1ncnc2[nH]cnc12

COM-UCB-8c7d23dc-1
0.458

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CC(OC(=O)c1nc(C2CC2)n2ccccc12)C(=O)Nc1ncnc2[nH]cnc12

COM-UCB-1ef4e90e-13
0.432

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O=C(CCc1cc(=O)[nH]c2ccccc12)Nc1ncnc2[nH]cnc12

VLA-UCB-38f570bb-1
0.376

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O=C1C(Nc2ncnc3[nH]cnc23)CCN1Cc1ccccc1

COM-UCB-8c7d23dc-6
0.341

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CN(CC(=O)N1CCCC1c1ccccc1)c1ncnc2[nH]cnc12

COM-UCB-1ef4e90e-11
0.258

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CC(Cl)C(=O)NC1CC1

MAK-UNK-f983951f-9
0.241

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O=C(NCC1CN(c2ncnc3[nH]cnc23)CCO1)c1cncnc1

MAR-TRE-c317dd82-29
0.237

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CC(C(C#N)C(N)=O)C(C#N)C(=O)Nc1cncnc1

MAR-TRE-85681e92-52
0.236

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O=c1cc(CSc2ncnc3[nH]cnc23)c2ccccc2[nH]1

MAR-TRE-f5c2d31c-86
0.222

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CC(Cl)C(=O)NC1(C#N)CCCCC1

MAK-UNK-f983951f-8
0.215

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O=C(c1ccnc2[nH]cnc12)N1CCC[C@@H](F)C1

RAF-POL-950dada1-23
0.214

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CCc1nc(SC(C)C(=O)Nc2ccc(Cl)cc2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-85
0.213

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C[C@H](C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-11
0.211

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C[C@@H](C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-12
0.211

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CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-93268d01-1
0.211

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CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-4
0.211

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O=C(Cc1cccc(Cl)c1)Nc1cncc2nc[nH]c12

MAT-POS-f7918075-8
0.209

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C[C@@H](N)[C@@H](C)C(=O)NCC(=O)Nc1cccnc1

MAR-TRE-7f7bb9f0-49
0.208

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Cc1[nH]c2ncnc(NC(=O)c3cc4ccccc4c(=O)o3)c2c1C

COM-UCB-8c7d23dc-12
0.207

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COC(=O)C(C)n1ccn(C(C)C(=O)OC)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-71
0.206

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COC(=O)C(C)NC(=O)C(C)NC(=O)c1cncnc1

MAR-TRE-c317dd82-48
0.205

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COC[C@@H](N)C(=O)Nc1cccnc1-n1cccn1

MAR-TRE-9c797165-17
0.205

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C[C@H](C(=O)O)c1cnc2c(n1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-31
0.205

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O=C(O)CCCn1cnc2c(NC(=O)c3cncnc3)ncnc21

MAR-TRE-c317dd82-52
0.205

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CC(C)[C@@H](N)C(=O)Nc1ccc(N2CCOCC2)nc1

MAR-TRE-67513f76-86
0.203

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CC(NC(=O)c1cncnc1)C(C)C(=O)Nc1ncccc1O

MAR-TRE-c317dd82-42
0.202

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CCc1nc(SC(C)C(=O)Nc2ccc(F)cc2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-86
0.202

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CCc1nc(SC(C)C(=O)Nc2ccc(C)cc2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-91
0.202

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CCc1ccc(NC(=O)C(C)Sc2nc(CC)c(C#N)c(=O)[nH]2)cc1

MAR-TRE-0fda4e82-93
0.202

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CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1cccc2cccnc12

UNK-UNK-2ede4078-16
0.202

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CC(C(=O)Nc1cccc2nccnc12)n1cnc2c(N)ncnc21

WIL-UNI-2a57d06c-48
0.202

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C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1nnc(Cl)cc12

MAK-UNK-0d6072ac-27
0.200

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CC(C)[C@@H](N)C(=O)Nc1ccc(N2CCNC(=O)C2)nc1

MAR-TRE-67513f76-64
0.200

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C[C@H](C(=O)Nc1ccc(N)nc1)N1C(=O)[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C1=O

MAR-TRE-7f7bb9f0-11
0.200

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COCC(=O)N[C@@H](C(=O)Nc1ccc(N)nc1)C(C)C

MAR-TRE-67513f76-47
0.200

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O=C(Nc1cccc(Cl)c1)Nc1ncnc2[nH]ncc12

JAG-UCB-cedd89ab-6
0.200

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C[C@H](C(=O)O)c1ccc2c(n1)[nH]c1ccc(Cl)nc12

MAK-UNK-0d6072ac-37
0.198

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C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1nnc(Cl)nc12

MAK-UNK-0d6072ac-30
0.198

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C[C@H](C(=O)O)c1cnc2c(c1)[nH]c1ccc(Cl)nc12

MAK-UNK-0d6072ac-35
0.198

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O=C(Nc1ccccc1)Nc1cncc2[nH]cnc12

SID-ELM-2583a2cd-9
0.198

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CNC[C@@H](C)C(=O)Nc1cccnc1-n1cccn1

MAR-TRE-9c797165-39
0.198

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O=C(Nc1ccccc1)Nc1c(Cl)ncc2[nH]cnc12

SID-ELM-8b394441-13
0.198

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CCOC(=O)CN(C(=O)CCl)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-27
0.197

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Cc1cccc([C@H](C)C(=O)Nc2ccn[nH]2)c1

JAG-UCB-cedd89ab-5
0.197

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CN(C)c1nc(NC(=O)C2CCN(C(=O)c3ccccc3)CC2)nc2[nH]cnc12

DRA-CSI-7ec17797-3
0.196

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O=C(c1c[nH]c(-c2ccccc2)n1)N1CC(Nc2ncnc3[nH]ccc23)C1

COM-UCB-1ef4e90e-22
0.196

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CCc1nc(SC(C)C(=O)Nc2ccccc2Cl)[nH]c(=O)c1C#N

MAR-TRE-a3327163-75
0.196

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Cc1cc(SC(C)C(=O)Nc2sc(C)c(C)c2C#N)ncn1

MAR-TRE-0fda4e82-33
0.195

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COc1ccccc1C[C@@H](C)CC(=O)Nc1ccc(N)nc1

MAR-TRE-f6f5f473-73
0.195

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CC(CC(=O)O)NC(=O)Cc1c[nH]c2ncccc12

MAR-TRE-3159af1a-9
0.195

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Cc1ncccc1NC(=O)C(C)NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-6
0.195

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C[C@H](C(=O)O)c1ccc2c(n1)[nH]c1ncc(Cl)cc12

MAK-UNK-0d6072ac-36
0.195

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COC(=O)C(NC(=O)CNC(=O)c1cncnc1)C(C)C

MAR-TRE-e82e6c98-77
0.195

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CCOC(OCC)C(=O)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-48
0.194

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CC(C(N)=O)c1ccc(C#N)nc1

MAK-UNK-9955b1f3-10
0.194

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CN(C)c1nc(NC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)nc2[nH]cnc12

DRA-CSI-7ec17797-10
0.194

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CC(C)c1scnc1NC(=O)C1CCOc2ccc(Cl)cc21

LON-WEI-0a73fcb8-6
0.194

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CC(Cl)C(=O)NC12CC3CC(CC(C3)C1)C2

MAK-UNK-f983951f-3
0.194

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CC(Cl)C(=O)NC(=O)NC1CC1

MAK-UNK-f983951f-19
0.194

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CC(C)[C@@H](N)C(=O)NCC(=O)Nc1cccnc1-n1cccn1

MAR-TRE-67513f76-30
0.193

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CNC[C@@H](C)C(=O)Nc1cccnc1-n1cncn1

MAR-TRE-9c797165-34
0.193

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CN(C)c1nc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc2[nH]cnc12

DRA-CSI-7ec17797-4
0.192

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CCC(NC(=O)C(C)n1cncn1)c1ccccc1OCC(=O)N1CCCC1

BAR-COM-4e090d3a-31
0.192

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CC(=O)NC(CC(=O)O)C(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-21
0.192

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CC(C)CC(Nc1cnc(CCl)[nH]1)C(N)=O

MAR-TRE-87acfbcc-11
0.192

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O=C(O)CCC(=O)CNc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-62
0.192

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CC(C)[C@@H](N)C(=O)NCC(=O)Nc1ccc(N2CCNC(=O)C2)nc1

MAR-TRE-7f7bb9f0-37
0.191

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CC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-79
0.191

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C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1ncc(Cl)nc12

MAK-UNK-0d6072ac-29
0.190

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Cc1ncncc1NC(=O)C(c1cccc(Cl)c1)C(C)C

JAN-GHE-83b26c96-7
0.190

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CC(C)(C)[C@@H](N)C(=O)NCC(=O)Nc1cccnc1

MAR-TRE-67513f76-93
0.190

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Cc1ccncc1NC(=O)NCCCC(N)N

ALE-HEI-f28a35b5-11
0.190

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CC(O)C1N=CNC1=O

ASH-UNK-e28bb067-10
0.190

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CC(C)(CN)C(=O)Nc1ccc(S(C)(=O)=O)nc1

MAR-TRE-9c797165-68
0.189

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COC(=O)C(Nc1cnc(CCl)[nH]1)C(=O)OC

MAR-TRE-87acfbcc-12
0.188

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CC(Cl)C(=O)NC(C)C1CC2CCC1C2

MAK-UNK-f983951f-7
0.188

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CC(C)(COc1csc(CCl)n1)C(O)C(=O)NCCC(=O)O

MAR-TRE-36bf7dba-11
0.188

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Cc1cc2c(c(C)c1Cl)C(C(=O)Nc1ncnc3cn(C)nc13)CCO2

JUL-TUD-06b2044f-17
0.188

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COC[C@H](N)C(=O)Nc1cnc(OC)c(C(N)=O)c1

MAR-TRE-67513f76-63
0.188

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CC(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-43
0.188

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CC1(C)C(=O)NC(=O)N1CC(=O)Nc1ccc(N)nc1

MAR-TRE-7f7bb9f0-20
0.188

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C[C@H](N)C(=O)Nc1ccc(N2CCCC2=O)cn1

MAR-TRE-67513f76-4
0.188

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CC[C@H](N)C(=O)Nc1cnc2onc(C)c2c1

MAR-TRE-67513f76-42
0.188

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CC(C)OCCCC(=O)Nc1ccc(C(N)=O)cc1

KEN-ILL-f8fa3277-4
0.187

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CC1(C)CC(C(=O)Nc2cncnc2)C(C)(C)N1O

MAR-TRE-85681e92-76
0.187

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CN(C)c1nc(NC(=O)C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)nc2[nH]cnc12

DRA-CSI-7ec17797-9
0.186

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CC(C)C(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-36
0.186

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COC(=O)CNc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-86
0.186

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CCc1nc(SC(C)C(=O)Nc2cccc(Cl)c2C)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-82
0.186

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CC(C)[C@H](C(=O)Nc1ccc(N)nc1)S(=O)(=O)C1CCCCC1

MAR-TRE-f6f5f473-28
0.185

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CC(C)NCc1ccccc1NC(=O)c1cncnc1

MAR-TRE-799db12b-74
0.185

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COC(=O)C(NC(=O)c1cncnc1)c1ccccc1I

MAR-TRE-4f781e27-40
0.185

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CC(C)n1ncnc1NC(=O)C1CCOc2ccc(Cl)cc21

NAU-LAT-8502cac5-16
0.185

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CC(O)C(Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-92
0.185

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CC(=O)CC(=O)N(CC(=O)O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-6
0.184

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CCOC(=O)C(Nc1c[nH]nc1CCl)C(C)C

MAR-TRE-423310b6-23
0.184

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O=C(CC1CCCCC1)Nc1c(Cl)ncc2[nH]cnc12

SID-ELM-8b394441-24
0.184

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O=C(NC(Cc1c[nH]c2nccnc12)C(=O)O)c1cncnc1

MAR-TRE-be9ff7d2-21
0.184

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O=C(Nc1[nH]nc2cccnc12)C1CCOc2ccc(Cl)cc21

JAG-UCB-52b62a6f-7
0.184

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Discussion:

Contributor: Maksym Voznyy - Fri, 22 May 2020 22:52:10 +0000