Molecule Details

MAR-TRE-a9136c7b-76 View Submission
O=C(NCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cncnc1
Molecular Properties
SMILES:
O=C(NCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cncnc1
MW: 359.11
Fraction sp3: 0.29
HBA: 5
HBD: 1
Rotatable Bonds: 4
TPSA: 78.43
cLogP: 1.21
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(NCC(=O)N1CCN(c2cccc(Cl)c2)CC1)Nc1cccnc1

SAD-SAT-135344c3-8
0.554

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O=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)c1cncnc1

MAR-TRE-66ac689e-34
0.538

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O=C(CCl)N1CCN(c2cccc(Cl)c2)CC1

SAD-SAT-65574d3f-9
0.529

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O=C(COCC(=O)N1CCN(c2cccc(Cl)c2)CC1)Nc1cccnc1

MAR-TRE-d0525fbf-84
0.435

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CCn1c(C)cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1C

UNK-UNK-2ede4078-93
0.427

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O=C(c1cncc2ccccc12)N1CCN(c2cccc(Cl)c2)CC1

MAT-POS-54c4bf04-3
0.409

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O=C(c1cc(=O)cc[nH]1)N1CCN(c2cccc(Cl)c2)CC1

MAT-POS-8fd29122-2
0.407

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Cc1c(Cl)cccc1NC(=O)CNC(=O)c1cncnc1

MAR-TRE-a9136c7b-28
0.398

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Cc1cccc(N2CCN(C(=O)CCl)CC2)c1

SAD-SAT-5b1897b2-4
0.382

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Cn1ccc(=O)cc1C(=O)N1CCN(c2cccc(Cl)c2)CC1

PET-UNK-82544c07-1
0.376

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O=C(c1ccccc1C(F)(F)F)N1CCN(c2cccc(Cl)c2)CC1

UNK-UNK-2ede4078-76
0.372

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O=C(NC(C(=O)O)c1cccc(Cl)c1)c1cncnc1

MAR-TRE-8190bb11-59
0.370

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Cc1cccc(NC(=O)CNC(=O)c2cncnc2)c1C

MAR-TRE-9d18ae8c-48
0.369

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CCNc1cc(C)nc(N2CCN(C(=O)CNC(=O)c3ccccc3)CC2)n1

MAR-TRE-f5c2d31c-58
0.368

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O=C(CNC(=O)c1cncnc1)Nc1ccccc1

MAR-TRE-4f781e27-49
0.367

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O=C(c1cc(=O)[nH]c2c1CCCC2)N1CCN(c2cccc(Cl)c2)CC1

MAT-POS-450cb4f9-2
0.366

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COc1cccc2[nH]c(=O)cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c12

MAT-POS-3b536971-2
0.365

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O=C(NCc1cccc(N2CCCC2=O)c1)c1cncnc1

MAR-TRE-799db12b-69
0.363

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O=C1CC(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c2ccccc2N1

MAT-POS-450cb4f9-1
0.362

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O=C(CNC(=O)c1cncnc1)Nc1cccc(Br)c1

MAR-TRE-4f781e27-43
0.357

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COc1cccc(C(CNC(=O)c2cncnc2)N2CCCC2)c1

MAR-TRE-a9136c7b-5
0.355

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O=C(NCc1cccc(N2CCCCC2=O)c1)c1cncnc1

MAR-TRE-9d18ae8c-65
0.355

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2cccc(Cl)c2)CC1

ERI-UCB-a0b0dbcb-2
0.355

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O=C(O)c1ccc(F)c(CNC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-42
0.354

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O=C(O)CCC(NC(=O)c1cncnc1)c1cccc(Cl)c1

MAR-TRE-66ac689e-92
0.352

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O=C(CNC(=O)c1cncnc1)Nc1ccc(F)c(F)c1

MAR-TRE-c317dd82-63
0.349

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COc1cccc(C(O)CNC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-98
0.349

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O=C(CNC(=O)N1CCN(C(=O)Nc2cccc(Cl)c2)CC1)N1CCOCC1

LUI-IND-a1be81af-2
0.348

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O=C(Nc1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1)c1cncnc1

MAR-TRE-799db12b-17
0.347

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O=C(CNC(=O)c1cncnc1)Nc1ccccc1Br

MAR-TRE-4f781e27-19
0.345

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O=C(NCC(c1cccc(O)c1)N1CCCC1)c1cncnc1

MAR-TRE-799db12b-48
0.344

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O=C(NCc1cccc(NC(=O)N2CCCC2)c1)c1cncnc1

MAR-TRE-799db12b-14
0.344

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O=C(NCc1cccc(N2CCOC2=O)c1)c1cncnc1

MAR-TRE-66ac689e-54
0.344

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O=C(c1cncc2ccccc12)C1CCN(c2cccc(Cl)c2)CC1

MIC-UNK-c5a20098-1
0.344

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

MAR-TRE-e82e6c98-77
0.341

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O=C(CCl)N1CCN(c2cccc(C(F)(F)F)c2)CC1

NIL-NON-a189c016-1
0.341

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O=C(CCl)N1CCN(c2cccc(C(F)(F)F)c2)CC1

MAT-POS-162a9720-2
0.341

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C#Cc1cccc(NC(=O)CNC(=O)c2cncnc2)c1

MAR-TRE-92684b97-89
0.341

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O=C(NCc1nnc2ccc(Cl)cn12)c1cncnc1

MAR-TRE-be9ff7d2-89
0.341

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O=C(NC(c1cccc(Cl)c1)c1ccccn1)c1cncnc1

MAR-TRE-92684b97-16
0.341

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O=C(CNC(=O)c1cncnc1)Nc1ccc(F)c(F)c1F

MAR-TRE-c317dd82-35
0.337

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CC(C)C(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-16
0.337

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O=C(NCCN1CCc2c(Cl)cccc2C1=O)c1cncnc1

MAR-TRE-8190bb11-64
0.337

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COc1cc(OC)cc(N2CCC(CNC(=O)c3cncnc3)C2)c1

MAR-TRE-be9ff7d2-95
0.333

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COc1cccc(C(CNC(=O)c2cncnc2)N(C)C)c1

MAR-TRE-799db12b-87
0.333

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O=C(NCC(O)Cc1ccc(Cl)cc1)c1cncnc1

MAR-TRE-4f781e27-84
0.333

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Cc1cc(N2CCNC(=O)C2)ccc1CNC(=O)c1cncnc1

MAR-TRE-8190bb11-27
0.330

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CNC(=O)CNC(=O)c1cccc(NC(=O)c2cncnc2)c1

MAR-TRE-799db12b-39
0.330

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O=C(NCC(=O)c1c[nH]c2ccccc12)c1cncnc1

MAR-TRE-4f781e27-96
0.330

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CC(NC(=O)c1cncnc1)c1cccc(N2CCCC2=O)c1

MAR-TRE-799db12b-49
0.326

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CCN(CC)C(CNC(=O)c1cncnc1)c1cccc(OC)c1

MAR-TRE-a9136c7b-78
0.326

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CCC(C)C(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-30
0.326

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O=C(NCc1coc2ccc(F)cc12)c1cncnc1

MAR-TRE-e82e6c98-91
0.326

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COc1cccc(C2(CNC(=O)c3cncnc3)CC2)c1

MAR-TRE-92684b97-14
0.326

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COc1ccc(CNC(=O)CNC(=O)c2cncnc2)cc1

MAR-TRE-799db12b-84
0.326

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COCC(=O)N1CCC(NC(=O)c2cncnc2)CC1

MAR-TRE-e82e6c98-65
0.326

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O=C(NCC(Cc1ccc(Cl)cc1)C(=O)O)c1cncnc1

MAR-TRE-92684b97-72
0.326

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O=C(NCC(CO)Cc1ccc(Cl)cc1)c1cncnc1

MAR-TRE-92684b97-88
0.326

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O=C(CNC(=O)c1cncnc1)NCc1ccncc1

MAR-TRE-e82e6c98-54
0.325

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O=C(NCc1cc(O)ccc1Cl)c1cncnc1

MAR-TRE-be9ff7d2-90
0.325

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Cc1ccc2nnc(CNC(=O)c3cncnc3)n2c1

MAR-TRE-8190bb11-73
0.322

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CN(C)C(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-27
0.322

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O=C(NCc1ccccc1CN1CCC(O)C1)c1cncnc1

MAR-TRE-799db12b-89
0.322

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O=C(NCc1ccc(CN2CCCC2=O)cc1)c1cncnc1

MAR-TRE-66ac689e-21
0.322

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O=C(NCC(Cc1cccc(F)c1)C(=O)O)c1cncnc1

MAR-TRE-92684b97-91
0.322

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O=C(NCc1nsc2ccc(Cl)cc12)c1cncnc1

MAR-TRE-8190bb11-88
0.322

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O=C(O)c1ccc(-c2cccc(CNC(=O)c3cncnc3)c2)cc1

MAR-TRE-9d18ae8c-6
0.322

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O=C(CNC(=O)c1cccc(O)c1)NC(=O)c1cncnc1

MAR-TRE-66ac689e-28
0.322

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Cc1nc(C(C)C)sc1C(=O)CNC(=O)c1cncnc1

MAR-TRE-be9ff7d2-98
0.322

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CS(=O)(=O)c1ccc(CNC(=O)c2cncnc2)cc1Cl

MAR-TRE-66ac689e-12
0.322

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CN1C(=O)C(=O)N(CCCNC(=O)c2cncnc2)C1=O

MAR-TRE-e82e6c98-26
0.321

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O=C(NCc1cc(Cl)cc(Cl)c1O)c1cncnc1

MAR-TRE-e82e6c98-57
0.321

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CN1CCn2c(CNC(=O)c3cncnc3)nnc2C1=O

MAR-TRE-be9ff7d2-92
0.319

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O=C(NCc1ccccc1CN1CCCC1=O)c1cncnc1

MAR-TRE-66ac689e-29
0.319

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CN1C(=O)CC(CNC(=O)c2cncnc2)C1c1ccccc1

MAR-TRE-8190bb11-46
0.319

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O=C(NCc1ccc(CN2CCC(O)C2)cc1)c1cncnc1

MAR-TRE-799db12b-52
0.319

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CC(NC(=O)c1cncnc1)c1cccc(-n2cccn2)c1

MAR-TRE-66ac689e-45
0.319

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COc1ccc2ccccc2c1CNC(=O)c1cncnc1

MAR-TRE-92684b97-96
0.319

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O=C(Nc1cccc(N2C(=O)CCNC2=O)c1)c1cncnc1

MAR-TRE-a9136c7b-42
0.319

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O=C(NCc1c(O)ccc2ccccc12)c1cncnc1

MAR-TRE-9d18ae8c-74
0.318

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CC(C)n1cc(CNC(=O)c2cncnc2)c(=O)[nH]c1=O

MAR-TRE-e82e6c98-12
0.318

View
O=C(NCc1ccc(CN2CCNC2=O)cc1)c1cncnc1

MAR-TRE-66ac689e-26
0.318

View
O=C(NCCCN1C(=O)c2ccccc2C1=O)c1cncnc1

MAR-TRE-8190bb11-96
0.318

View
CNS(=O)(=O)Cc1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-4f781e27-99
0.318

View
O=C(NC(C(=O)O)c1c(Cl)cccc1Cl)c1cncnc1

MAR-TRE-799db12b-95
0.317

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O=C(NCc1ccccc1CN1CCCC1CO)c1cncnc1

MAR-TRE-799db12b-65
0.316

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CC(NC(=O)c1cncnc1)c1cccc(N2CCNC2=O)c1

MAR-TRE-799db12b-36
0.316

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Cc1cc(O)n2nc(CNC(=O)c3cncnc3)nc2n1

MAR-TRE-be9ff7d2-82
0.315

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CC(C)CC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-54
0.315

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CCC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-37
0.315

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COC(=O)c1ccc(Cl)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-66ac689e-63
0.315

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CS(=O)(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-73
0.315

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COc1cccc(C(NC(=O)c2cncnc2)c2cccc(OC)c2)c1

MAR-TRE-92684b97-77
0.314

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Cc1sc(CNC(=O)c2cncnc2)nc1C(=O)O

MAR-TRE-e82e6c98-68
0.313

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CC(NC(=O)c1cncnc1)c1cccc(N2CCOC2=O)c1

MAR-TRE-799db12b-45
0.312

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COc1cccc(-c2cc(CNC(=O)c3cncnc3)no2)c1

MAR-TRE-66ac689e-69
0.312

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O=C(NCc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1)c1cncnc1

MAR-TRE-9d18ae8c-49
0.312

View
O=C(NCc1ccccc1S(=O)(=O)N1CCCC1)c1cncnc1

MAR-TRE-66ac689e-47
0.312

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O=C(Nc1cccc(N2CCCNC2=O)c1)c1cncnc1

MAR-TRE-a9136c7b-57
0.312

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Cc1nc(-c2cccc(CNC(=O)c3cncnc3)c2)n[nH]1

MAR-TRE-8190bb11-80
0.312

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 16 Jul 2020 22:12:45 +0000