Molecule Details

MAR-TRE-2fd8122f-44 View Submission
O=C(Nc1cccnc1)C1CCCCC1C(=O)NC1CCS(=O)(=O)C1
Molecular Properties
SMILES:
O=C(Nc1cccnc1)C1CCCCC1C(=O)NC1CCS(=O)(=O)C1
MW: 365.14
Fraction sp3: 0.59
HBA: 5
HBD: 2
Rotatable Bonds: 4
TPSA: 105.23
cLogP: 1.13
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine REAL: Z1143318690
MolPort: MolPort-040-289-499

O=C(Nc1cccnc1)C1CC=CCC1C(=O)NC1CCS(=O)(=O)C1

MAR-TRE-2fd8122f-28
0.704

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O=C(CNC(=O)N[C@@H]1CCS(=O)(=O)C1)Nc1cccnc1

MAR-TRE-7f7bb9f0-68
0.506

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CC(C)[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)Nc1cccnc1

MAR-TRE-9c797165-24
0.500

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O=C(Nc1cccnc1)C1CC2CC1CN2C(=O)CCl

MAK-UNK-5d2caa6f-1
0.410

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O=C(Nc1cccnc1)NC1CCCCC1

ALE-HEI-f28a35b5-8
0.400

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O=C(O)[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(=O)Nc1cccnc1

MAR-TRE-9c797165-80
0.392

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CC1=C[C@H](C)[C@H](C(=O)O)[C@H](C(=O)Nc2cccnc2)C1

MAR-TRE-f6f5f473-84
0.390

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O=C(Nc1cccnc1)[C@@H](O)C1CCCCC1

MED-UNK-e6e8ef8a-7
0.390

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Cn1cc([C@H]2CNC[C@H]2C(=O)Nc2cccnc2)cn1

MAR-TRE-67513f76-20
0.381

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O=C(CC1CCCCC1)Nc1cccnc1

AAR-POS-d2a4d1df-13
0.377

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9
0.377

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O=C(CC1CCCCC1)Nc1cccnc1

FRA-FAC-9ed5a63a-1
0.377

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O=C1CC(C(=O)Nc2cccnc2)NC(=O)N1

MAR-TRE-2fd8122f-81
0.375

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O=C1CC(C(=O)Nc2cccnc2)CC(=O)N1

MAR-TRE-2fd8122f-27
0.373

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C[C@H](C(=O)Nc1cccnc1)C1CCCCC1

MED-UNK-e6e8ef8a-1
0.372

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O=C1NC(=O)C2(CCC(C(=O)Nc3cccnc3)CC2)N1

MAR-TRE-2fd8122f-18
0.369

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CN1C(=O)C[C@@H](C(=O)Nc2cccnc2)[C@@H]1c1ccccc1

MAR-TRE-74c6519b-51
0.368

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O=C(O)[C@@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)Nc1cccnc1

MAR-TRE-9c797165-46
0.367

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O=C(Nc1cccnc1)C1=CS(=O)(=O)CCC1

JAN-GHE-4287bd1a-9
0.367

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O=C(CC1(c2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-4
0.366

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O=C(Nc1cccnc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-11
0.366

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O=C(CNC(=O)[C@@H]1CCCCN1)Nc1cccnc1

MAR-TRE-3e4e6814-62
0.365

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COc1ccc(C2C(C(=O)Nc3cccnc3)CC(=O)N2C2CC2)cc1

MAR-TRE-2fd8122f-48
0.362

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O=C(Nc1cccnc1)OC1CCCCCC1

JOH-IMS-62aeb97d-1
0.359

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O=C(CC1(c2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-1
0.357

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COc1ccc(C2C(C(=O)Nc3cccnc3)CC(=O)N2C)cc1

MAR-TRE-2fd8122f-50
0.356

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O=C(C[C@H]1CCCC[C@H]1O)Nc1cccnc1

MED-UNK-e6e8ef8a-5
0.354

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CC1(CC(=O)Nc2cccnc2)CCCCC1

MED-UNK-e6e8ef8a-6
0.354

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O=C(Nc1cccnc1)NC1CCC(F)CC1

FRA-FAC-9ed5a63a-3
0.354

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Cc1ncc(C2(CC(=O)Nc3cccnc3)CCCC2)s1

CHR-SOS-f7373dd1-6
0.345

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O=C(Nc1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1

MAR-TRE-04c86cea-46
0.344

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O=C(Nc1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1

MAR-TRE-04c86cea-49
0.344

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O=C(Nc1cccnc1)C1c2ccccc2Oc2ccccc21

MAR-TRE-f6f5f473-78
0.341

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C[C@@H]1CCCC[C@@H]1CC(=O)Nc1cccnc1

MED-UNK-e6e8ef8a-4
0.341

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O=C(Nc1cccnc1)C1CCN(S(=O)(=O)c2cccnc2)CC1

MAR-TRE-d0525fbf-90
0.341

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CS(=O)(=O)NCC(C(=O)Nc1cccnc1)C1CCCCC1

ASH-UNK-40b46b30-13
0.341

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O=C(Nc1cccnc1)N[C@@H]1CC[C@H]2O[C@@H]2C1

FRA-FAC-9ed5a63a-4
0.337

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Cc1cc2c(cc1C)[C@H](C(=O)Nc1cccnc1)CO2

JAG-UCB-a3ef7265-7
0.337

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Cc1ncc(C2(CC(=O)Nc3cccnc3)CCCCC2)s1

CHR-SOS-f7373dd1-3
0.337

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O=C(Nc1cccnc1)C1CCCN(S(=O)(=O)c2cccnc2)C1

MAR-TRE-2fd8122f-13
0.337

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COc1cccc(C2C(C(=O)Nc3cccnc3)CC(=O)N2C2CC2)c1

MAR-TRE-2fd8122f-87
0.337

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C[C@H]1CC[C@H](CC(=O)Nc2cccnc2)CC1

MED-UNK-e6e8ef8a-3
0.333

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O=C(Nc1cccnc1)N(c1ccccc1)c1ccccc1

WIL-UNI-5578df48-2
0.333

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O=C(CC(=O)Nc1cccnc1)Nc1cccnc1

MAR-TRE-67513f76-81
0.333

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O=C(CNC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1)Nc1cccnc1

MAR-TRE-04c86cea-95
0.330

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O=C(Nc1cccnc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1

MAR-TRE-3e4e6814-54
0.330

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NC[C@@H]1CCC[C@@H]1C(=O)NCCC(=O)Nc1cccnc1

MAR-TRE-74c6519b-81
0.330

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O=C(CC1(c2cccnc2)CCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-5
0.329

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11
0.329

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C=CC(=O)Nc1cccnc1

MAK-UNK-ca11b4f7-2
0.329

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CC(=O)C(=O)Nc1cccnc1

MAK-UNK-ca11b4f7-3
0.329

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O=C(Nc1cccnc1)c1cnc(C2CCOCC2)[nH]c1=O

MAR-TRE-2fd8122f-7
0.326

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O=C(Nc1cccnc1)C(c1ccccc1)N1CCS(=O)(=O)CC1

MAR-TRE-2fd8122f-90
0.326

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O=C(CC1(Cc2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-59746812-1
0.326

View
CC1(C)CC(NC(=O)Nc2cccnc2)CC(C)(C)O1

SAD-SAT-689b7d5a-9
0.325

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O=C(Nc1cccnc1)N1CC[C@@H](Br)C1

JOH-IMS-62aeb97d-3
0.325

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.324

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CCC(=O)Nc1cccnc1

JOH-IMS-62aeb97d-5
0.324

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CC(=O)N(Cc1cn(CC(=O)Nc2cccnc2)nn1)C1CCS(=O)(=O)C1

NIM-UNI-02269248-2
0.324

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COCCn1cc(C2OCCC2C(=O)Nc2cccnc2)cn1

MAR-TRE-2fd8122f-12
0.323

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O=C(Nc1cccnc1)C1CCCN(c2cc(=O)[nH]cn2)C1

MAR-TRE-2fd8122f-8
0.323

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O=C(Nc1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1

MAR-TRE-04c86cea-17
0.323

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O=C(Nc1cccnc1)NC1CCN(S(=O)(=O)c2ccc(I)cc2)CC1

SAD-SAT-135344c3-4
0.323

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N[C@H]1CCC[C@H](C(=O)NCC(=O)Nc2cccnc2)C1

MAR-TRE-b77b7921-97
0.322

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O=C(CC1C[C@@H]2CC[C@@H](C1)N2)NCC(=O)Nc1cccnc1

MAR-TRE-3e4e6814-49
0.322

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NC(=O)C1CCCN1CC(=O)Nc1cccnc1

NAU-LAT-64f4b287-10
0.322

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O=C(CC1(Cc2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-59746812-5
0.322

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O=C(CC1(c2cccnc2)CCCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-2
0.321

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Cn1cc(NC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-2
0.321

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CCCCN1C(=O)CC(C(=O)Nc2cccnc2)C1c1ccc(OC)cc1

MAR-TRE-2fd8122f-75
0.320

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CCn1cnc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccnc3)C2)c1

MAR-TRE-d0525fbf-54
0.320

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O=C(Nc1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1

MAR-TRE-04c86cea-35
0.319

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Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccnc3)C2)cc1

MAR-TRE-f6f5f473-23
0.319

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O=C(Nc1cccnc1)C1Cc2ccc(O)cc2CN1

MAR-TRE-2fd8122f-77
0.319

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O=C(C[C@@H]1NC(=O)N(C2CCCCC2)C1=O)Nc1cccnc1

MAR-TRE-b77b7921-53
0.319

View
O=C(CC1NC(=O)N(C2CCCCC2)C1=O)Nc1cccnc1

KEI-TRE-d5e2018a-77
0.319

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O=C(CC1(Cc2cccnc2)CCCC1)Nc1cccnc1

CHR-SOS-59746812-2
0.318

View
O=C(C[C@H]1CC[C@@H](F)CC1)Nc1cccnc1

MED-UNK-e6e8ef8a-2
0.317

View
O=C(CC1CCC(F)CC1)Nc1cccnc1

FRA-FAC-9ed5a63a-2
0.317

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CN1CCN(C(=O)Nc2cccnc2)CC1

ALE-HEI-f28a35b5-16
0.316

View
O=C(Nc1cccnc1)C(C1CCCCC1)S(=O)(=O)NCCc1ccccc1

MAK-UNK-b2c98f02-5
0.316

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CC(=O)NC(C(=O)N1CCCC1C(=O)Nc1cccnc1)c1ccccc1

MAR-TRE-2fd8122f-16
0.316

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C[C@@H](O)c1ccc(C2(CNC(=O)C(=O)Nc3cccnc3)CCCC2)s1

MAR-TRE-04c86cea-76
0.316

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O=C(CN1CCCC[C@@H]1CN1CCC(O)CC1)Nc1cccnc1

BEN-DND-362d364a-11
0.316

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O=C(CCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-14
0.316

View
O=C(Nc1cccnc1)C1(n2cnnn2)CCCCC1

MAR-TRE-04c86cea-86
0.314

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O=C(CC1(Cc2cccnc2)CCCCC1)Nc1cccnc1

CHR-SOS-59746812-6
0.314

View
O=C(Nc1cccnc1)N[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1

MAK-UNK-009ebe36-9
0.313

View
O=C(Nc1cccnc1)C1CCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1

KEI-TRE-d5e2018a-79
0.312

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NS(=O)(=O)c1ccc2c(c1)CC(C(=O)Nc1cccnc1)CO2

MAR-TRE-2fd8122f-59
0.312

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O=C(Nc1cccnc1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1

MAR-TRE-d0525fbf-14
0.312

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CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)C1CCCCC1

ZAC-WAB-d55a3c2e-2
0.312

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COc1cc(OC)cc(N2CC(C(=O)Nc3cccnc3)CC2=O)c1

MAR-TRE-2fd8122f-42
0.312

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CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)C1CCCCC1

ZAC-WAB-3baddbb3-1
0.312

View
O=C(Nc1cccnc1)Oc1ccccc1

SAN-PRS-52b81272-3
0.312

View
O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.312

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O=C(Cn1cc(CN(C(=O)CCl)C2CCS(=O)(=O)C2)nn1)Nc1cccnc1

NIM-UNI-bb610069-1
0.311

View
O=C(Cn1cc(CN(C(=O)CCl)C2CCS(=O)(=O)C2)nn1)Nc1cccnc1

NIM-UNI-594fbbb6-1
0.311

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O=C(Nc1ccc(CNC(=O)C2CCC2)cc1)Nc1cccnc1

WIL-UNI-5578df48-17
0.311

View
NC[C@H]1CC[C@@H](C(=O)NCC(=O)Nc2cccnc2)O1

MAR-TRE-7f7bb9f0-97
0.311

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Wed, 24 Jun 2020 12:50:02 +0000