Molecule Details

MAR-TRE-f6f5f473-83 View Submission
O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1cnc2ccccc2c1
Molecular Properties
SMILES:
O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1cnc2ccccc2c1
MW: 381.08
Fraction sp3: 0.11
HBA: 5
HBD: 1
Rotatable Bonds: 4
TPSA: 96.44
cLogP: 2.41
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-8620854296
MolPort: MolPort-007-693-790

O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1cccnc1

MAR-TRE-74c6519b-58
0.588

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O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1cnc2ccccc2c1

MAR-TRE-f6f5f473-67
0.523

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O=C(Cc1cccc(Cl)c1)Nc1cnc2ccccc2c1

ALP-POS-3b848b35-3
0.453

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O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(O)cc1

HAO-BIO-c9aafde3-8
0.402

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O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1cnc2ccccc2c1

UNK-UNK-2ede4078-83
0.392

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

MAR-TRE-8190bb11-30
0.385

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Cc1ccc2c(CC(=O)Nc3cnc4ccccc4c3)cc(=O)oc2c1

UNK-UNK-2ede4078-80
0.382

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COc1ccc2c(c1)CC(C(=O)Nc1cnc3ccccc3c1)CO2

UNK-UNK-2ede4078-100
0.330

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O=C(Nc1cnc2ccccc2c1)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1

MAR-TRE-f6f5f473-33
0.321

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N#CCN1C(=O)c2ccccc2S1(=O)=O

MAR-TRE-1c920f6f-48
0.321

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Cc1ccc(Cl)c(OC(C)C(=O)Nc2cnc3ccccc3c2)c1

UNK-UNK-2ede4078-37
0.320

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O=C(CCN1Cc2ccccc2C1=O)Nc1cccnc1

MAR-TRE-74c6519b-42
0.316

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O=C(CCn1cnc2ccccc2c1=O)Nc1cccnc1

MAR-TRE-3e4e6814-61
0.284

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CC(C)n1ncc2cc(NC(=O)CCCN3C(=O)CN(C)C3=O)cnc21

MAR-TRE-67513f76-78
0.283

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O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1cccnc1

MAR-TRE-04c86cea-5
0.274

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CC(C)n1ncc2cc(NC(=O)CCCN3C(=O)NC4(CCCC4)C3=O)cnc21

MAR-TRE-4b834d9a-90
0.263

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COc1ccc(NC(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)cn1

MAR-TRE-b77b7921-15
0.263

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O=C(c1cnc2ccccc2c1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-28
0.263

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O=C(NS(=O)(=O)c1cnc2ccccc2c1)c1cncnc1

MAR-TRE-92684b97-65
0.263

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O=C1c2ccccc2S(=O)(=O)N1c1cncnc1

MAR-TRE-85681e92-63
0.261

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CC(C)n1ncc2cc(NC(=O)CCc3c[nH]c4ccccc34)cnc21

MAR-TRE-b77b7921-67
0.261

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Cn1c(=O)c2cc(NC(=O)CCN)cnc2n(C)c1=O

MAR-TRE-67513f76-67
0.258

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Nc1ccc(NC(=O)CCN2C(=O)CCC2=O)cn1

MAR-TRE-67513f76-99
0.255

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COc1ccc2cc(NC(=O)[C@@H](C)n3cnc4ccccc4c3=O)cnc2c1

MAR-TRE-b77b7921-55
0.254

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O=C(CCCn1cnc2ccccc2c1=O)Nc1cccnc1

MAR-TRE-4b834d9a-97
0.252

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Cc1ccc(CNc2ncccc2NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1

MAR-TRE-f6f5f473-27
0.252

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CN1c2c(oc(=O)n(-c3ccccn3)c2=O)-c2ccccc2S1(=O)=O

HAO-BIO-c9aafde3-5
0.250

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O=C(NC(Cc1cnc2ccccc2c1)C(=O)O)c1cncnc1

MAR-TRE-92684b97-98
0.250

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O=C(Cn1ncc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-11
0.250

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CC(=O)c1cn(CCC(=O)Nc2cccnc2)c2ccccc12

KEI-TRE-d5e2018a-68
0.250

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O=C(COc1cccc(Cl)c1)Nc1cncc2ccccc12

ALP-POS-f13221e1-2
0.250

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O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1cccnc1

MAR-TRE-f6f5f473-2
0.250

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O=C(CCN1C(=O)c2ccccc2C1=O)Nc1cccnc1NC1CCCC1

MAR-TRE-04c86cea-68
0.250

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NS(=O)(=O)c1cc2c(cc1Cl)NCN(CCC(=O)Nc1cccnc1)S2(=O)=O

ALB-THE-e2bfce8e-1
0.248

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Cn1c(=O)[nH]c(=O)c2[nH]c(CCC(=O)Nc3cccnc3)nc21

MAR-TRE-2fd8122f-93
0.248

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CC(C)(C)n1ncc2c(=O)n(CCC(=O)Nc3cccnc3)cnc21

MAR-TRE-9c797165-87
0.248

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COc1ccc(NC(=O)CCN2C(=O)c3ccncc3C2=O)cn1

MAR-TRE-67513f76-48
0.248

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N#Cc1cncc(NC(=O)Cn2ncc3ccccc32)c1

BEN-DND-61647d40-1
0.248

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O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccnc1-n1cccn1

MAR-TRE-3e4e6814-55
0.248

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O=C(CCN1C(=O)c2ccccc2C1=O)Nc1cccnc1NC1CCCCC1

MAR-TRE-f6f5f473-35
0.245

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O=C(CCc1nc(O)c2ccccc2n1)Nc1ccc(Cl)nc1

MAR-TRE-3e4e6814-31
0.245

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O=C(CCn1cnc2ccccc2c1=O)Nc1cccnc1Cl

MAR-TRE-3e4e6814-41
0.245

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O=C(CCn1c(=O)[nH]c2ccccc2c1=O)Nc1cccnc1

MAR-TRE-3e4e6814-100
0.245

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Cn1cc(NC(=O)Cc2cc3cccnc3[nH]2)cn1

DAR-DIA-842b4336-23
0.245

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O=C(CCS(=O)(=O)Cc1ccccc1)Nc1cccnc1

MAR-TRE-04c86cea-97
0.245

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Nc1ccc(NC(=O)CCN2CCCS2(=O)=O)cn1

MAR-TRE-9c797165-2
0.245

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Cc1[nH]c2ccccc2c1[C@H]1c2ccccc2C(=O)N1CCC(=O)Nc1cccnc1

MAR-TRE-04c86cea-87
0.244

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Cc1nc(C)c(CC(=O)NC(C)c2cnn(-c3ccccn3)c2C)c(=O)[nH]1

MAR-TRE-c8530538-96
0.243

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O=C(CCN1C(=O)C2C3CCC(O3)C2C1=O)Nc1cccnc1

MAR-TRE-2fd8122f-72
0.243

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COc1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)cn1

MAR-TRE-f6f5f473-4
0.242

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CC1(C)S[C@H]2c3ccccc3C(=O)N2[C@@]1(C)C(=O)NCCC(=O)Nc1cccnc1

MAR-TRE-d0525fbf-75
0.242

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COc1cc2ncn(CCC(=O)Nc3cccnc3)c(=O)c2cc1OC

MAR-TRE-9c797165-95
0.241

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O=C(CC[C@H]1NC(=O)c2ccccc2NC1=O)Nc1cccnc1

MAR-TRE-4b834d9a-77
0.241

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O=C(Cc1cc(Cl)ccn1)Nc1cncc2ccccc12

PET-UNK-3c72d439-1
0.240

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CCCn1c(=O)n(CCC(=O)Nc2ccc(N)nc2)c2ccccc21

MAR-TRE-d0525fbf-82
0.240

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COc1cccc(NC(=O)CSc2nc(N)cc(N)n2)c1

MAR-TRE-f5c2d31c-97
0.240

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Cn1ncc2c(=O)[nH]c(CCC(=O)Nc3cccnc3)nc21

MAR-TRE-2fd8122f-80
0.239

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Cc1nc2ccccc2n(CC(=O)Nc2cccnc2)c1=O

MAR-TRE-4b834d9a-96
0.238

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O=C(Cc1cc(Cl)cc(Oc2cccc(=O)[nH]2)c1)Nc1cncc2ccccc12

MAT-POS-9ff17035-2
0.237

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Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)CCC(=O)Nc3cccnc3)ccc21

MAR-TRE-d0525fbf-33
0.236

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O=C(Cc1cncc2ccccc12)Nc1cc(Cl)cc(Oc2cccc(=O)[nH]2)c1

ERI-UCB-ce40166b-7
0.235

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O=C(Cn1ncc2c1-c1ccccc1OC2)Nc1cccnc1

MAR-TRE-3e4e6814-27
0.234

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O=C(CCn1c(C2CCCN(C(=O)CCl)C2)nc2ccccc21)Nc1cccnc1

PAU-UNI-b33c5197-1
0.234

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O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)Nc1cccnc1

MAR-TRE-3e4e6814-66
0.234

View
N#Cc1cncc(NC(=O)Cn2cnc3ccccc32)c1

BEN-DND-61647d40-3
0.234

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C[C@H](N)CCC(=O)Nc1cnc2c(c1)c(=O)n(C)c(=O)n2C

MAR-TRE-67513f76-43
0.233

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CN1CC(C)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O

MAT-POS-83f73d0a-3
0.233

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O=C(Cc1cncc2ccccc12)Nc1cccc(Oc2cccc(=O)[nH]2)c1

ERI-UCB-ce40166b-3
0.233

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Nc1ccc(NC(=O)CCN2C(=O)[C@@H]3[C@@H]4CC[C@H](O4)[C@@H]3C2=O)cn1

MAR-TRE-7f7bb9f0-14
0.231

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O=C(Cc1cccc(Cl)c1)Nc1cncc2nccnc12

JIN-POS-6dc588a4-10
0.231

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Cn1c(=O)c2c(ncn2CCCC(=O)Nc2cccnc2)n(C)c1=O

MAR-TRE-2fd8122f-62
0.229

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O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1cncc2ccccc12

ALP-POS-3b848b35-2
0.229

View
O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1cncc2ccccc12

MAT-POS-3b92565d-3
0.229

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O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1cncc2ccccc12

EDJ-MED-7320d5d2-1
0.229

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COc1cccc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-11
0.229

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Nc1ccc(NC(=O)CCCN2C(=O)CNC2=O)cn1

MAR-TRE-7f7bb9f0-45
0.228

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COc1ccc(N(CCCC(=O)Nc2cccnc2)S(C)(=O)=O)cc1

KEI-TRE-d5e2018a-92
0.226

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Cn1ncc2cncc(NC(=O)Cc3cccc(Cl)c3)c21

RUB-POS-1325a9ea-14
0.226

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Cn1ncc2cncc(NC(=O)Cc3cccc(Cl)c3)c21

PET-UNK-e274cad4-1
0.226

View
O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1

JIN-POS-6dc588a4-1
0.225

View
O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-13
0.225

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O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-02317c5c-11
0.225

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O=C(C[C@H]1NC(=O)c2ccccc21)Nc1cccnc1

MAR-TRE-74c6519b-54
0.225

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ccccc12

ADA-UCB-6c2cb422-1
0.225

View
O=C(Cc1cccc(F)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-10
0.225

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Cn1c(=O)n(CC(=O)Nc2cccnc2)c2ccccc21

MAR-TRE-4b834d9a-31
0.225

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Cn1ncc2cc(C(=O)NNc3nc4cccnc4s3)cnc21

WIL-UNI-2a57d06c-7
0.225

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O=C(C[C@H]1NC(=O)c2ccccc2NC1=O)Nc1cccnc1

MAR-TRE-3e4e6814-47
0.224

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O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)Nc1cccnc1

MAR-TRE-3e4e6814-65
0.224

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Cc1noc2ncc(NC(=O)CC[C@H]3CCNC3)cc12

MAR-TRE-74c6519b-49
0.224

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cnccc12

MAT-POS-bb423b95-1
0.223

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O=C(Cc1cccc(Br)c1)Nc1cncc2ccccc12

PET-UNK-c9c1e0d8-1
0.223

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O=C(Cc1cc(Cl)cc(OC(F)(F)F)c1)Nc1cncc2ccccc12

PET-UNK-bb7ffe78-2
0.223

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O=C1CC(=O)C(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-70d163b2-3
0.223

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NC(=O)CCc1ccccc1-c1cc(N)nc(Nc2cccnc2)c1

MIH-UNI-3396182e-12
0.223

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O=C(Cc1cc(Cl)cc(Oc2ccc[nH]c2=O)c1)Nc1cncc2ccccc12

RAL-THA-1d44ff04-12
0.223

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COc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

ALP-POS-3b848b35-1
0.222

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O=C(Nc1cncc2ccccc12)N(CCn1cncn1)c1cccc(Cl)c1

MIC-UNK-cdc2493e-24
0.222

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C=CC(=O)Nc1ccnc(NC(=O)Cc2ccc3ccccc3c2)c1

LON-WEI-af038623-8
0.222

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CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O

ALP-POS-a577c8a2-2
0.222

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 02 Jul 2020 13:51:05 +0000