Molecule Details

MAR-TRE-4f781e27-16 View Submission
COc1cc(Br)cc(CCNC(=O)c2cncnc2)c1
Molecular Properties
SMILES:
COc1cc(Br)cc(CCNC(=O)c2cncnc2)c1
MW: 335.03
Fraction sp3: 0.21
HBA: 4
HBD: 1
Rotatable Bonds: 5
TPSA: 64.11
cLogP: 2.22
Covalent Warhead: ✗
Covalent Fragment: ✗

Filter9_metal

aryl bromide

COc1cc(CCNC(=O)c2cncnc2)ccc1F

MAR-TRE-8190bb11-95
0.507

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COc1cc(NCCNC(=O)c2cncnc2)cc(OC)c1

MAR-TRE-e82e6c98-76
0.486

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COc1ccc2[nH]cc(CCNC(=O)c3cncnc3)c2c1

MAR-TRE-be9ff7d2-73
0.463

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COc1cc(C)nc(CCNC(=O)c2cncnc2)n1

MAR-TRE-be9ff7d2-40
0.459

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COc1cc(CCCCNC(=O)c2cncnc2)cc(OC)c1O

MAR-TRE-4f781e27-58
0.453

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COc1cc(OC)cc(C(O)CNC(=O)c2cncnc2)c1

MAR-TRE-be9ff7d2-49
0.451

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Cc1nc(CCNC(=O)c2cncnc2)sc1C(=O)O

MAR-TRE-e82e6c98-75
0.413

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O=C(NCCc1c[nH]c2ccc(Br)cc12)c1cncnc1

MAR-TRE-92684b97-67
0.412

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COc1cc(OC)c2cc(CCCNC(=O)c3cncnc3)[nH]c2c1

MAR-TRE-be9ff7d2-5
0.412

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

MAR-TRE-66ac689e-98
0.403

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COc1cc(CCc2cc(NC(=O)c3cncnc3)n[nH]2)cc(OC)c1

MAR-TRE-66ac689e-99
0.402

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

MAR-TRE-799db12b-84
0.395

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Cc1cnc2[nH]cc(CCNC(=O)c3cncnc3)c2c1

MAR-TRE-4f781e27-81
0.383

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Cc1cc2c(CCNC(=O)c3cncnc3)c[nH]c2cc1F

MAR-TRE-4f781e27-82
0.381

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

MAR-TRE-92684b97-14
0.375

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

MAR-TRE-a9136c7b-78
0.373

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COc1ccc(OC)c(C(O)CNC(=O)c2cncnc2)c1

MAR-TRE-e82e6c98-14
0.370

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COc1cccc(CC2(NC(=O)c3cncnc3)CC2)c1

MAR-TRE-4f781e27-35
0.370

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COc1ccc(Br)c(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-77
0.367

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Cc1nc(CCCNC(=O)c2cncnc2)sc1C(=O)O

MAR-TRE-e82e6c98-29
0.367

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

MAR-TRE-799db12b-87
0.366

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O=C(NCCc1c[nH]c2cc(F)c(Cl)cc12)c1cncnc1

MAR-TRE-e82e6c98-51
0.365

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

MAR-TRE-be9ff7d2-95
0.365

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Cc1ncsc1CCCNC(=O)c1cncnc1

MAR-TRE-66ac689e-59
0.364

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

MAR-TRE-92684b97-77
0.364

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

MAR-TRE-8190bb11-58
0.362

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O=C(Cc1ccc(F)cc1)NCCNC(=O)c1cncnc1

MAR-TRE-4f781e27-85
0.360

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COc1ccc(Br)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-8190bb11-78
0.359

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COc1c(F)cc(Br)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-799db12b-77
0.358

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COc1cccc(CS(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-4f781e27-37
0.358

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O=C(NCCc1nc2cc(F)ccc2[nH]1)c1cncnc1

MAR-TRE-be9ff7d2-37
0.357

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COc1cccc(C2(CNC(=O)c3cncnc3)CCCC2)c1

MAR-TRE-9d18ae8c-13
0.357

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

MAR-TRE-a9136c7b-5
0.356

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

MAR-TRE-e82e6c98-26
0.355

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

MAR-TRE-66ac689e-57
0.355

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

MAR-TRE-4f781e27-56
0.354

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COC(=O)CCc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-92684b97-82
0.354

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O=C(NCCc1c[nH]c2c(F)cc(Cl)cc12)c1cncnc1

MAR-TRE-be9ff7d2-39
0.353

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CC(C)(O)c1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-8190bb11-85
0.351

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COc1ccc(CC(CNC(=O)c2cncnc2)C(=O)O)cc1F

MAR-TRE-8190bb11-18
0.349

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

MAR-TRE-4f781e27-19
0.346

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COc1cc(Br)c(S(=O)(=O)NC(=O)c2cncnc2)cc1OC

MAR-TRE-a9136c7b-92
0.346

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COc1ccc(S(=O)(=O)NC(=O)c2cncnc2)cc1C(=O)O

MAR-TRE-799db12b-5
0.346

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O=C(NCCn1cc(C(=O)O)c(=O)[nH]c1=O)c1cncnc1

MAR-TRE-be9ff7d2-32
0.346

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COC(=O)C(Cc1cccc(OC)c1)NC(=O)c1cncnc1

MAR-TRE-8190bb11-70
0.345

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Cn1nc(Br)c2c(NCCNC(=O)c3cncnc3)ncnc21

MAR-TRE-e82e6c98-92
0.345

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COc1cccc(CC(NC(=O)c2cncnc2)c2ccccc2)c1

MAR-TRE-9d18ae8c-24
0.345

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O=C(O)Cc1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-92684b97-78
0.342

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O=C(NCCN1CCS(=O)(=O)CC1)c1cncnc1

MAR-TRE-e82e6c98-47
0.342

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

MAR-TRE-e82e6c98-77
0.342

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

MAR-TRE-799db12b-47
0.342

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

MAR-TRE-4f781e27-43
0.342

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Cc1cc(CNC(=O)c2cncnc2)ccc1S(C)(=O)=O

MAR-TRE-92684b97-11
0.342

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N#Cc1cn(CCNC(=O)c2cncnc2)c(=O)[nH]c1=O

MAR-TRE-c317dd82-70
0.341

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COc1ccc(CC(CO)CNC(=O)c2cncnc2)cc1O

MAR-TRE-8190bb11-68
0.341

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COc1cccc(C(NC(=O)c2cncnc2)c2cccnc2)c1

MAR-TRE-4f781e27-20
0.341

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

MAR-TRE-66ac689e-69
0.341

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COC(=O)Cn1cc(CNC(=O)c2cncnc2)nn1

MAR-TRE-e82e6c98-16
0.338

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

MAR-TRE-799db12b-94
0.338

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O=C(NCCCn1ccc(=O)[nH]c1=O)c1cncnc1

MAR-TRE-c317dd82-92
0.338

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CN(C)C(=O)NCCc1ccc(NC(=O)c2cncnc2)cc1

MAR-TRE-8190bb11-69
0.338

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COC(=O)C1CCC(F)(CNC(=O)c2cncnc2)C1

MAR-TRE-4f781e27-22
0.338

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O=C(NCCN1C(=O)c2ccccc2S1(=O)=O)c1cncnc1

MAR-TRE-8190bb11-30
0.337

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O=C(NCCc1c[nH]c2c(C(=O)O)cccc12)c1cncnc1

MAR-TRE-4f781e27-23
0.337

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COc1ccc2cc(CC(C)NC(=O)c3cncnc3)ccc2c1

MAR-TRE-92684b97-92
0.337

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COC(=O)C(CNC(=O)c1cncnc1)Cc1ccc(O)c(F)c1

MAR-TRE-8190bb11-76
0.337

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COc1ccc2[nH]cc(C(C)CNC(=O)c3cncnc3)c2c1

MAR-TRE-be9ff7d2-7
0.337

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O=C(NCc1c(O)cc(O)cc1O)c1cncnc1

MAR-TRE-be9ff7d2-67
0.333

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CS(=O)(=O)c1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-8190bb11-24
0.333

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COC(=O)CC(NC(=O)c1cncnc1)c1cccc(Br)c1

MAR-TRE-4f781e27-71
0.333

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COC(=O)CCc1ccccc1CNC(=O)c1cncnc1

MAR-TRE-92684b97-54
0.333

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COc1cccc(CC(NC(=O)c2cncnc2)C2CC2)c1

MAR-TRE-9d18ae8c-86
0.333

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

MAR-TRE-c317dd82-44
0.333

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O=C1NC(=O)C(CCCNC(=O)c2cncnc2)N1

MAR-TRE-be9ff7d2-41
0.333

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COC(=O)Cc1cc(OC)ccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-8190bb11-38
0.333

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

MAR-TRE-8190bb11-96
0.333

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

MAR-TRE-9d18ae8c-19
0.330

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O=C(NCCc1nnc2c(=O)n(C3CC3)ccn12)c1cncnc1

MAR-TRE-e82e6c98-85
0.330

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

MAR-TRE-c317dd82-14
0.329

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O=C(NCc1cc(Br)cc2c1OCC2)c1cncnc1

MAR-TRE-4f781e27-75
0.329

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

MAR-TRE-799db12b-33
0.329

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

MAR-TRE-66ac689e-18
0.329

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COC(=O)Cc1nnc(NC(=O)c2cncnc2)[nH]1

MAR-TRE-be9ff7d2-36
0.329

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Cc1cc(NCCNC(=O)c2cncnc2)n2ncnc2n1

MAR-TRE-c317dd82-26
0.326

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COc1cc(CNC(=O)c2cncnc2)c2ccccc2n1

MAR-TRE-4f781e27-83
0.326

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COC(=O)CC(C)(NC(=O)c1cncnc1)c1cccc(OC)c1

MAR-TRE-799db12b-90
0.326

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O=C(NCCC1(O)C(=O)Nc2ccccc21)c1cncnc1

MAR-TRE-66ac689e-35
0.325

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

MAR-TRE-66ac689e-97
0.325

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CC(C)(C)OCc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-44
0.325

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O=C(NCCN1CC(C(=O)O)CC1=O)c1cncnc1

MAR-TRE-e82e6c98-22
0.325

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O=C(NCc1cc(O)ccc1Cl)c1cncnc1

MAR-TRE-be9ff7d2-90
0.325

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CCS(=O)(=O)c1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-8190bb11-13
0.325

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

MAR-TRE-92684b97-91
0.321

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

MAR-TRE-92684b97-29
0.321

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CS(=O)(=O)c1cc(CNC(=O)c2cncnc2)ccn1

MAR-TRE-be9ff7d2-17
0.321

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CN(C)S(=O)(=O)c1ccc(CNC(=O)c2cncnc2)s1

MAR-TRE-a9136c7b-54
0.321

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COC(=O)CC(NC(=O)c1cncnc1)c1ccc(OC)cc1

MAR-TRE-799db12b-46
0.321

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

MAR-TRE-66ac689e-93
0.321

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Cc1c(C(=O)O)cc(Br)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-92684b97-34
0.321

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O=C(CCNC(=O)c1cncnc1)NC1CCS(=O)(=O)C1

MAR-TRE-be9ff7d2-19
0.321

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Tue, 21 Jul 2020 17:14:56 +0000