Molecule Details

MAR-TRE-67513f76-49 View Submission
COc1ccncc1NC(=O)c1csc(CCN)n1
Molecular Properties
SMILES:
COc1ccncc1NC(=O)c1csc(CCN)n1
MW: 278.08
Fraction sp3: 0.25
HBA: 6
HBD: 2
Rotatable Bonds: 5
TPSA: 90.13
cLogP: 1.3
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-3906065931
MolPort: MolPort-045-583-213

Cc1ccncc1NC(=O)c1csc(CCN)n1

MAR-TRE-67513f76-68
0.652

View
Cc1ccc(NC(=O)c2csc(CCN)n2)c(C)n1

MAR-TRE-9c797165-91
0.521

View
Cc1ncccc1NC(=O)c1csc(CCN)n1

MAR-TRE-67513f76-66
0.520

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COc1ccncc1NC(=O)Cc1csc2ccc(Cl)cc12

BAR-COM-0f94fc3d-44
0.404

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COc1ccncc1NC(=O)CN1CCN(C(C)=O)CC1

BEN-DND-6de5dfa0-21
0.395

View
COc1ccncc1NC(=O)Cc1cc(F)c(F)cc1F

BAR-COM-0f94fc3d-34
0.395

View
COc1ccncc1NC(=O)Cc1cccc(Cl)c1

JIN-POS-6dc588a4-3
0.390

View
COc1ccncc1NC(=O)Cn1ccc2ccc(Br)cc21

BAR-COM-0f94fc3d-60
0.363

View
COc1ccncc1NC(=O)Cc1ccc(Cl)c2cccnc12

BAR-COM-0f94fc3d-54
0.359

View
COc1ccncc1NC(=O)C(O)c1cccc(Br)c1

BAR-COM-0f94fc3d-23
0.345

View
NCCc1nc(CC(=O)Nc2cccnc2)cs1

MAR-TRE-2fd8122f-99
0.341

View
COc1ccc(-c2csc(CC(=O)Nc3cnccc3C)n2)cc1

GAB-REV-70cc3ca5-15
0.333

View
COc1ccncc1NC(=O)C(C)(C)c1cc(F)cc(C#N)c1

BAR-COM-0f94fc3d-45
0.326

View
CC(C)(C)Oc1ccncc1NC(=O)Cc1cccc(Cl)c1

JIN-POS-6dc588a4-6
0.315

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COc1ccc(Br)cc1C(N)C(=O)Nc1cnccc1C

BAR-COM-0f94fc3d-58
0.297

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C[C@H](CNCCCO)C(=O)Nc1cnccc1OC(F)F

JOH-IMS-d6628593-5
0.280

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2cn(CCCN)nn2)c1

CHO-MSK-6e55470f-16
0.279

View
C=C(COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1)c1csc(C(C)C)n1

CHO-MSK-6e55470f-3
0.275

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Cc1nnc(CC(=O)Nc2cnccc2C)s1

ALE-HEI-f28a35b5-3
0.274

View
CCCc1ccncc1NC(=O)[C@](C)(O)C(C)C

JOH-IMS-d6628593-1
0.274

View
COc1cc(N)cnc1NC(=O)COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

CHO-MSK-6e55470f-10
0.266

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Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-26
0.263

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Cc1nnc(NC(=O)Nc2cnccc2C)s1

ALE-HEI-f28a35b5-2
0.262

View
COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

MAT-POS-c9973a83-1
0.261

View
COc1ccc(Cl)cc1NC(=O)CSc1nc(N)cc(O)n1

MAR-TRE-f5c2d31c-94
0.260

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CCc1ccncc1NC(=O)[C@](C)(O)C(C)C

JOH-IMS-d6628593-3
0.256

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O=C(Nc1cnccc1Cl)c1cc(Cl)ccc1O

CHR-SOS-7098f804-10
0.256

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COc1cc(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2n1

MAT-POS-89e65850-3
0.255

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CO[C@@H](C)C(=O)Nc1cnccc1C

MAT-POS-590ac91e-2
0.253

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CO[C@H](C)C(=O)Nc1cnccc1C

ERI-UCB-5b47150d-1
0.253

View
CO[C@H](C)C(=O)Nc1cnccc1C

MAT-POS-590ac91e-1
0.253

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Cc1ccncc1NC(=O)Cc1ccccc1N

JOH-UNI-abfda500-6
0.253

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Cc1ccncc1NC(=O)Cc1ccccc1N

ANN-UNI-98d2bf15-1
0.253

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COc1cc(C(=O)Nc2cncc3ccccc23)cc(OC)c1C

UNK-UNK-2ede4078-34
0.253

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CO[C@@]1(C(=O)Nc2cncc3ccncc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21

PET-UNK-f4e47ebd-25
0.252

View
Cc1ccncc1NC(=O)CCCCC(=N)N

PET-SGC-6e7c5dc0-1
0.250

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COc1ccc(CC(=O)Nc2cccc3cnccc23)c(OC)c1

UNK-UNK-2ede4078-22
0.250

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8
0.250

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COc1ccc(NC(=O)c2conc2CCl)c(OC)c1

MAR-TRE-a78003aa-45
0.250

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Cc1ccncc1NC(=O)CCc1ccc(F)cc1

BEN-DND-93268d01-5
0.250

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CC(=O)Nc1cnccc1C

AAR-POS-d2a4d1df-3
0.250

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COc1ccc(OC)c(NC(=O)c2conc2CCl)c1

MAR-TRE-a78003aa-9
0.250

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Cc1ccncc1NC(=O)Cc1cc(N2CCCCC2)cc(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-17
0.250

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CO[C@@]1(C(=O)Nc2cncc3ccncc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-b566c0b0-6
0.248

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Cc1noc(COc2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)n1

CHO-MSK-6e55470f-5
0.248

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Cc1ccncc1NC(=O)CCc1nc2cc(Cl)ccc2o1

GAB-REV-70cc3ca5-22
0.248

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COc1ccc([C@@H](CNS(C)(=O)=O)C(=O)Nc2cnccc2C)cc1

DAN-RED-da448e80-13
0.247

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(C(N)=O)c1

RAL-THA-6b94ceba-6
0.247

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Cc1ccncc1NC(=O)CCc1ccccn1

BEN-DND-93268d01-4
0.247

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O=C(CSc1ccncc1)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-40
0.247

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O=C(Nc1cnccc1Cl)c1cccc(Cl)c1

CHR-SOS-7098f804-21
0.247

View
COC1(CC(=O)Nc2cnccc2C)CC1

MAT-POS-590ac91e-9
0.247

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CCCCOc1ccc(Cl)cc1CC(=O)Nc1cnccc1C

EDG-MED-0da5ad92-7
0.245

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NCS(N)(=O)=O)c1

NAU-LAT-0543f7f2-6
0.245

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Cc1ccc(C(=O)Nc2cnccc2SCCCO)o1

MAR-TRE-74c6519b-76
0.245

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COc1cc(CC(=O)Oc2csc(CCl)n2)ccc1O

MAR-TRE-36bf7dba-52
0.245

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COCC(C(=O)Nc1cnccc1C)c1ccccc1

BEN-DND-93268d01-2
0.244

View
Cc1ccncc1NC(=O)Cc1ccsc1

MIH-UNI-6b9ca91a-1
0.244

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Cc1ccncc1NC(=O)CC(C)C(C)C

MAT-POS-590ac91e-11
0.244

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CC(=O)N[C@@H](C)C(=O)Nc1cnccc1C

MAT-POS-590ac91e-13
0.244

View
Cc1ccncc1NC(=O)CCCBr

ALE-HEI-f28a35b5-12
0.244

View
CO[C@@]1(C(=O)Nc2cncc3ccncc23)CN(S(C)(=O)=O)Cc2cc(F)c(Cl)cc21

PET-UNK-f4e47ebd-29
0.243

View
COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-bbbbc21a-1
0.242

View
COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-29
0.242

View
COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-3b92565d-1
0.242

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Cc1ccncc1NC(=O)C1(c2cccc(Cl)c2)CC(=O)C1

BAR-COM-0f94fc3d-25
0.242

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CNC(=O)c1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

RAL-THA-6b94ceba-7
0.242

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O=C(Nc1cccc2cnccc12)c1ccc(Cl)cc1F

UNK-UNK-2ede4078-23
0.242

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(S(N)(=O)=O)c1

RAL-THA-6b94ceba-13
0.242

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COc1cccc(CC(=O)Nc2cnccc2C)c1

EDJ-MED-e58735b6-1
0.242

View
Cc1ccncc1NC(=O)CCCCC(N)N

ALE-HEI-f28a35b5-10
0.241

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NCCc1ccncc1CC(=O)Nc1ccccc1

DAR-DIA-03336633-15
0.241

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COc1ccc(Cl)cc1OCCNC(=O)c1cncc2ccccc12

MAT-POS-54c4bf04-2
0.240

View
Cc1ccncc1NC(=O)c1cc(C)c(NC(=O)C(C)c2cccc(Cl)c2)cn1

MAK-UNK-f203cb68-21
0.240

View
Cc1ccncc1NC(=O)C[C@@H]1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

PET-SGC-a3e47117-1
0.240

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Cc1cc(C)c2nc(C(=O)NCC(=O)Nc3cnccc3C)sc2c1

GAB-REV-70cc3ca5-14
0.240

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COc1ccc(C(=O)Nc2cncc3ccncc23)cc1C(=O)N1CCC(N(C)C(=O)C(F)(F)F)CC1

RIT-AID-50eb7195-1
0.240

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COc1cc2cncc(C(=O)NCc3cc(Cl)cc(Cl)c3)c2cc1OC

JUL-TUD-06b2044f-80
0.240

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Cc1ccncc1NC(=O)Cn1ccc2ccc(Cl)cc21

BAR-COM-0f94fc3d-41
0.240

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CCOC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-7
0.239

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COc1cc(Cl)cc(OC(=O)Nc2cnccc2C)c1

MAT-POS-0d6fb2dd-1
0.239

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CCOC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-09b88bf4-6
0.239

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COc1cc(Cl)cc(OC(=O)Nc2cnccc2C)c1

MAT-POS-6c3d76b3-1
0.239

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Cc1ccncc1NC(=O)CCc1cccc(Cl)c1

ALP-POS-f13221e1-4
0.239

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Cn1cncc1CC(N)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-47
0.239

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Cc1ccncc1NC(=O)NCCCC(N)N

ALE-HEI-f28a35b5-11
0.239

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Cc1ccncc1NC(=O)CCc1ccn[nH]1

MAT-POS-590ac91e-17
0.239

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COC1(C(=O)Nc2cncc3ccncc23)CCOc2ccc(Cl)cc21

MAT-POS-a5ef2d74-3
0.239

View
CO[C@@]1(C(=O)Nc2cncc3ccncc23)CCOc2ccc(Cl)cc21

PET-UNK-f4e47ebd-17
0.239

View
CO[C@@]1(C(=O)Nc2cncc3ccncc23)CCOc2ccc(Cl)cc21

EDJ-MED-611d11e7-10
0.239

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Cc1ccncc1NC(=O)Nc1cc(N2CCCCC2)cc(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-21
0.238

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(Cc2ccccn2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-8
0.238

View
COC1(C(=O)Nc2cncc3ccccc23)CN(Cc2ccccn2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-16
0.238

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCS(N)(=O)=O)c1

NAU-LAT-0543f7f2-5
0.238

View
Cc1ccncc1NC(=O)CNC(=O)c1nnc2ccccn12

GAB-REV-70cc3ca5-2
0.238

View
CCn1cc(CC(=O)NCc2cc(Cl)c(Cl)cc2OC)c2cnccc21

JUL-TUD-06b2044f-129
0.238

View
COc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cc1F

MAT-POS-29385cc1-2
0.238

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COc1ccc(C2CC(c3cncs3)=NN2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-10
0.238

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Cc1ccncc1NC(=O)CC#N

ASH-SAT-43770c7d-9
0.237

View
Cc1ccncc1NC(=O)C1SCN(CS(C)(=O)=O)C1=O

MAK-UNK-372b0df5-1
0.237

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sun, 28 Jun 2020 16:41:32 +0000