Molecule Details

MAR-TRE-ebcc4ad6-39 View Submission
CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2
Molecular Properties
SMILES:
CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2
MW: 410.24
Fraction sp3: 0.5
HBA: 7
HBD: 2
Rotatable Bonds: 8
TPSA: 96.61
cLogP: 2.79
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-1046276887
MolPort: MolPort-038-387-808

Aliphatic long chain

aniline

CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2

MAR-TRE-ebcc4ad6-39
1.000

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CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)Nc1cccc(CN2CCCC2)c1

FRA-BIO-8bf1eac9-4
0.283

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O=C1Nc2cc1ccc2Cc1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-9
0.268

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CC(C)OCCCc1cccc(CN2CCOCC2)c1

JOH-ILL-da934517-3
0.255

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CN(c1cnc(C#N)nc1)c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-849bee6c-14
0.241

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NC(=O)CCCCC(=O)N1CCN(Cc2cccc(F)c2)CC1

VIT-UNK-2a0afa28-3
0.241

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Cc1nc[nH]c1CN1CCN(Cc2cccc(Cl)c2)C1=O

ALP-POS-91609ae9-1
0.241

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CC(=O)N1CCN(Cc2cccc(N3CCCCC3)c2)CC1

PAT-UNK-b2d83456-3
0.238

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N#Cc1nccc(Sc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-17
0.238

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N#Cc1ncc(Sc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-16
0.237

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N#Cc1ncc(CCc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-9
0.237

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CC(=O)N1CCN(Cc2cccc(CCS(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-2
0.236

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CN(c1cccc(CN2CCN(C(=O)CCl)CC2)c1)c1ccnc(C#N)n1

MAK-UNK-849bee6c-15
0.236

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C[C@H](c1cccc(CN2CCOCC2)c1)N(C)C1CCOCC1

JOH-ILL-da934517-4
0.234

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O=C1Nc2cnccc2C12CCN(Cc1cccc(Cl)c1)CC2

SAD-SAT-7d5528d9-49
0.233

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CC(=O)N1CCN(Cc2cccc(/C=C/S(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-8
0.231

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N#Cc1nccc(CCc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-8
0.230

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CC(=O)Nc1cnccc1Cc1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-2
0.229

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CN(C)Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

JOK-SYG-18591e8f-1
0.229

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C[C@H]1CO[C@H](CO)CN1Cc1cccc(CN2CCOCC2)c1

JOH-ILL-da934517-1
0.228

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N#Cc1nccc(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-13
0.228

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CN1CCN(Cc2cccc(CNC(=O)Nc3cccnc3)c2)CC1

SAD-SAT-135344c3-9
0.227

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CC(=O)NCCc1cccc(CN2CCN(C(C)=O)CC2)c1

WIL-LEE-23e8b574-3
0.224

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Cc1nc(N)sc1CN1CCN(Cc2cccc(Cl)c2)C1=O

ALP-POS-91609ae9-2
0.223

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c1ccc(CN2CCCCCC2)cc1

JOH-IMS-7e73aedd-4
0.222

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c1cc(Cc2ccc3cc2C3)cc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-19
0.222

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CC(O)(CCCC1NC(=O)NC1=O)N1CCN(Cc2cccc(F)c2)CC1

VIT-UNK-2a0afa28-2
0.221

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c1cc(Cc2ccc3cc2NC3)cc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-22
0.219

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COc1ccc(N2CCN(Cc3cc(=O)n4cc(Cl)ccc4n3)CC2)cn1

MAR-TRE-c8530538-60
0.218

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NC(=O)CCCC(Cl)C(=O)N1CCN(Cc2cccc(F)c2)CC1

VIT-UNK-cff011c0-2
0.217

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N#Cc1ncc(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-12
0.217

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O=C1NC(=O)C(CCCC(=O)N2CCN(Cc3cccc(F)c3)CC2)N1

VIT-UNK-2a0afa28-1
0.217

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Cc1cccc(CN2CCN(c3nc4ccccc4nc3C)CC2)c1

RED-RED-10c9212c-24
0.216

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

AAR-POS-d2a4d1df-35
0.216

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-3
0.216

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

HYO-UNK-49a60884-1
0.216

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

MED-COV-4280ac29-15
0.216

View
O=C1Nc2cc1ccc2C1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-11
0.216

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COC(OC)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-1
0.215

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C=CC(=O)N1CCN(Cc2cccc(OC3CCCC(OC)C3)c2)CC1

MAK-UNK-10dfa458-14
0.215

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O=C1CN(Cc2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

DAR-DIA-b80f1cd7-1
0.215

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c1ccc(N(Cc2ccsc2)Cc2cccc(CN3CCOCC3)c2)cc1

JAR-KUA-672ec752-7
0.214

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Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

AAR-POS-d2a4d1df-24
0.214

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COC1CCCC(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)C1

MAK-UNK-176ca439-4
0.213

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COC1CCCC(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)C1

MAK-UNK-3c359d2a-1
0.213

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O=C1N(c2cncc3ccccc23)C(=O)C2(CCNC2)N1Cc1cccc(Cl)c1

DAR-DIA-b80f1cd7-12
0.212

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CC(=O)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-23d9e1b1-1
0.212

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C=CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1

MAK-UNK-6ca90168-13
0.212

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O=C1NC(=O)C(CCC(Cl)C(=O)N2CCN(Cc3cccc(F)c3)CC2)N1

VIT-UNK-cff011c0-1
0.211

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O=C1N(Cc2cccc(Cl)c2)CCN1c1nccc2[nH]ncc12

ALP-POS-91609ae9-3
0.211

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O=C1N(Cc2cccc(Cl)c2)CC2(CCNCC2)C(=O)N1c1cncc2ccccc12

DAR-DIA-b80f1cd7-4
0.211

View
Cc1ccncc1NC(=O)Cc1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-1
0.210

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Cc1ccncc1CCc1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-16
0.209

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N#Cc1cccc(CN2CCN(S(=O)(=O)/C=C/CN3CCC3=O)CC2)c1

SEA-TRI-ec70a9dd-1
0.208

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CC(=O)N(c1cccc(CN2CCOCC2)c1)c1cnccc1C

SAD-SAT-7d5528d9-3
0.208

View
N#Cc1nccc(Nc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-3
0.208

View
CC#Cc1cccc(CN2CCN(C(C)=O)CC2)c1

PAT-UNK-b2d83456-2
0.208

View
N#Cc1ncc(-c2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-7
0.207

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Clc1cccc(CN2CCC3(CC2)Cc2ccncc2N3)c1

SAD-SAT-7d5528d9-15
0.207

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CC(=O)Nc1cnccc1C1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-6
0.207

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COc1cccc(CO[C@@H](C)C(=O)N2CC(=O)Nc3cccnc32)c1

MAR-TRE-4b834d9a-17
0.206

View
Cc1cccc(CN2CCN(c3cc(Cl)c(-c4cc5cnc(C6CCN(Cc7ccsc7)CC6)nc5[nH]c4=O)c(Cl)c3)CC2)c1

MAK-UNK-e4a48a85-15
0.205

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CNCCSC(=O)c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-cd94b63c-1
0.205

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CNCCSC(=O)c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-176ca439-3
0.205

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N#Cc1nccc(-c2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-6
0.205

View
CNC(=O)C(NCCNC(C)=O)c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-176ca439-2
0.205

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N=C(N)c1cccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)c1

MAR-UCB-195bc32d-28
0.205

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O=C1N(c2cncc3ccccc23)C(=O)C2(CCNCC2)N1Cc1cccc(Cl)c1

DAR-DIA-b80f1cd7-14
0.205

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Clc1cccc(CN2CCOCC2)c1

AAR-POS-0daf6b7e-29
0.204

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Clc1cccc(CN2CCOCC2)c1

JOH-IMS-1436231f-6
0.204

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O=CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-2
0.204

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O=C(CCl)N1CCN(Cc2cccc(CNC(=O)N3CCOCC3)c2)CC1

TAM-UNI-d1c3dd9f-12
0.203

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Nc1nc(CN2CCN(C(=O)CCl)CC2)ncc1Cc1ccccc1

MED-COV-4280ac29-19
0.203

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Cc1ccncc1NCCc1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-8
0.203

View
Cc1nc(CN2CCN(C(=O)CCl)CC2)c(NCc2cccc(O)c2)c(=O)[nH]1

MAK-UNK-e4a48a85-27
0.203

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CCNC(COc1cccc(CN2CCN(C(=O)CCl)CC2)c1)OCC#N

MAK-UNK-af83ef51-20
0.203

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Cc1cccc(CN2CCN(c3nc(CC(=O)NCN4CCC(O)CC4)cs3)CC2)c1

MAK-UNK-e4a48a85-17
0.203

View
Cc1nc(-c2cccc(CNC(=O)Nc3cccc(CN4CCCC4=O)c3)c2)n[nH]1

ERI-BAS-bd3ef700-1
0.203

View
Clc1cccc(CN2CCC(c3ccc4cc3C4)CC2)c1

SAD-SAT-7d5528d9-21
0.202

View
O=c1ccccn1Cc1nnnn1Cc1cccc(Cl)c1

VLA-UNK-0ffe3317-4
0.202

View
CC(C)(C)[Si](C)(C)OCCN1CCN(S(=O)(=O)c2ccc(-c3cccc(CN4CCN(C(=O)CCl)CC4)c3)cc2)CC1

MAK-UNK-c74072e5-7
0.201

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O=C(CCl)N1CCN(Cc2cccc(F)c2)CC1

DRR-IMP-38dce17f-2
0.200

View
C=C(Cc1ccno1)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1

SEA-TRI-9e600f3c-1
0.200

View
C=C(Cc1ccon1)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1

SEA-TRI-146a67b6-1
0.200

View
C=CC(=O)N1CCN(Cc2cccc(F)c2)CC1

AHN-SAT-02ef6d10-10
0.200

View
C=CC(=O)Nc1cccc(CN2CCN(c3ccccn3)CC2)c1

SAD-SAT-f0a2747f-4
0.200

View
CC(=O)N1CCN(Cc2cccc(C#N)c2)CC1

PAT-UNK-b2d83456-1
0.200

View
O=C1N(Cc2cccc(Cl)c2)CC2(CCNC2)C(=O)N1c1cncc2ccccc12

DAR-DIA-b80f1cd7-5
0.200

View
CC(CO)(COc1c[nH]c2ccc(F)cc12)Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-176ca439-6
0.200

View
CC(CO)(COc1c[nH]c2ccc(F)cc12)Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-69e28b36-1
0.200

View
CC(C(=O)OC1CCCN(Cc2cccc(C(F)(F)F)c2)C1=O)n1cnc(C#N)n1

UNK-CYC-68f84b31-67
0.199

View
CCCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)[nH]c(=O)n2C

MAR-LAB-ff9967db-11
0.198

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O=C1CN(C(=O)NCc2ccc(Cl)cc2CN2CCN(C(=O)CCl)CC2)CCN1

STU-CHA-5350f95a-1
0.198

View
O=C1CCN(Cc2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

DAR-DIA-b80f1cd7-2
0.198

View
Nc1nc(CN2CCN(C(=O)CCl)CC2)ncc1Cc1ccsc1

MAK-UNK-e4a48a85-22
0.198

View
O=C1C(=O)N(c2cccc(CN3CCOCC3)c2)c2cnccc21

MAK-UNK-987948f6-12
0.198

View
O=C1NC(=O)C(CCCC(O)C2CCN(Cc3cccc(F)c3)CN2)N1

VIT-UNK-2a0afa28-4
0.197

View
O=C1NC(=O)C(CCC(Cl)C(O)C2CCN(Cc3cccc(F)c3)CN2)N1

VIT-UNK-cff011c0-3
0.197

View
N#COC1CCCC(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)C1

MAK-UNK-10dfa458-45
0.197

View
O=C1Nc2cnccc2C12CCN(Cc1cccc(Cl)c1)C2

SAD-SAT-7d5528d9-36
0.197

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Tue, 16 Jun 2020 18:57:26 +0000