Molecule Details

ARI-TAT-5792557e-15 View Submission
CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(OCC1CCCCC1)C(=O)NC1c2ccccc2CC1O
Molecular Properties
SMILES:
CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(OCC1CCCCC1)C(=O)NC1c2ccccc2CC1O
MW: 553.39
Fraction sp3: 0.76
HBA: 5
HBD: 3
Rotatable Bonds: 8
TPSA: 90.9
cLogP: 4.52
Covalent Warhead: ✗
Covalent Fragment: ✗

Long aliphatic chain

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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CC(C)(C)NC(=O)C1CC2CCCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)c1ccccc1

ARI-TAT-26e9d03d-4
0.431

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CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(OCc1ccccn1)C(=O)NCc1ccc2c(c1)OCO2

ARI-TAT-5792557e-1
0.408

View
CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)c1cccc(O)c1

ARI-TAT-5792557e-18
0.403

View
CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(OCC12CCCC1CS(=O)(=O)N2)c1cccc(C(F)(F)F)c1

ARI-TAT-26e9d03d-1
0.364

View
Cc1c(O)cccc1C(=O)NC(CSc1ccccc1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)C

KEI-TRE-fa9ada3e-10
0.360

View
Cc1c(O)cccc1C(=O)N[C@@H](SC1(CC(=O)O)CC1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C

RAM-SYN-2a37ce6c-4
0.350

View
CC(C)(C)OC(=O)NC(Cc1ccccc1)C(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O

ARI-TAT-5792557e-24
0.339

View
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1

TAL-GIT-198ceb8d-1
0.336

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Cc1ccc(S(=O)(=O)N2CCC(CN3CCC(F)(F)CC3C(=O)NC3c4ccccc4CC3O)CC2C(=O)NC(C)(C)C)cc1

ARI-TAT-5792557e-17
0.322

View
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCC(Cl)C[C@@H]2CN1C[C@@H](O)c1cccc([C@H](CCc2ccccc2C(C)(C)O)SC2(CC(=O)O)CC2)c1

RAM-SYN-2a37ce6c-2
0.285

View
CC(C)(C)NC(=O)C1CCCN1C(=O)C(O)CC(Cc1ccccc1)C(=O)NC1OCc2ccccc21

ARI-TAT-5792557e-16
0.245

View
C[C@@H](CC(=O)N1CCN(C)CC1)OCC1CCCCC1

JOH-IMS-cc7b4c67-3
0.241

View
C[C@H](OCC1CCCCC1)C(=O)N1CCN(C)CC1

JOH-IMS-cc7b4c67-7
0.237

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CC(C)(C)NC(=O)C1CCCCN1CC(O)C(Cc1ccccc1)NC(=O)c1ccc2ccccc2n1

ARI-TAT-5792557e-26
0.223

View
CC(OCC1CCCCC1)N(C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-15
0.218

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CC(C)(C)NC(=O)C1CCCN1CC(O)C(Cc1ccccc1)NC(=O)c1ccc2ccccc2n1

ARI-TAT-5792557e-27
0.216

View
CC(C)Cn1cc(NC(=O)NC2CCCc3ccccc32)c2ccccc2c1=O

LON-WEI-4d77710c-42
0.206

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CC(C)Cn1cc(NC(=O)NC2CCCc3ccccc32)c2ccccc2c1=O

LON-WEI-5e7d1b3e-42
0.206

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COC(=O)C1c2ccccc2CC1NC(=O)c1cncnc1

MAR-TRE-92684b97-28
0.205

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COc1cc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c2[nH]cc(CCNC(C)=O)c2c1

DAR-DIA-caba39e3-4
0.201

View
CC(=O)NCCc1c[nH]c2c(C3CN(C(C)=O)Cc4ccccc43)cc(C#N)cc12

JOH-MSK-2d8052dc-1
0.199

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CC(C)Cn1cc(NC(=O)NC2CCCCCC2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-27
0.198

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CC(C)Cn1cc(NC(=O)NC2CCCCCC2)c2ccccc2c1=O

LON-WEI-4d77710c-27
0.198

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CCNc1ncc(C#N)cc1N(CC1CCCCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-21
0.197

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CC(OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O

OLE-CAR-5b17bec5-10
0.196

View
CC(C)(CS(=O)(=O)N1Cc2ccccc2C(C(=O)Nc2cncc3ccccc23)C1)S(C)(=O)=O

EDJ-MED-28cccd0c-2
0.196

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CC(=O)N1CCCc2cccc(CN3CC4CC3CN4C(=O)CCl)c2C1

MAK-UNK-10799360-20
0.196

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CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Oc1cccc(Cl)c1Cl

CLI-TLC-66f7239c-1
0.195

View
O=C(CCl)N1CC2CC1CN2C(c1ccccc1)C1CCCCC1

MAK-UNK-5d2caa6f-4
0.195

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1Cc2ccccc21

ALP-POS-e980f4ea-29
0.194

View
CC(C)(NC(=O)c1cncnc1)C(=O)NCC1CCCCC1

MAR-TRE-92684b97-83
0.194

View
COc1ccc2c(=O)cc(CC3CCCCC3)oc2c1

LYN-UNI-7bb260d6-6
0.194

View
O=C(Nc1cncc2ccccc12)N(OCC1CCCCC1)c1cccc(Cl)c1

PET-UNK-a17c93d1-1
0.193

View
COc1cc(Cl)cc(C(CCC2CCCCC2)C(=O)Nc2cnccc2C)c1

ALP-POS-3fc1724e-7
0.193

View
CC(=O)NCCc1c[nH]c2c(N3CCCC3C(N)=O)cccc12

TAM-UNI-c140e31a-16
0.193

View
O=C(Nc1cncc2ccccc12)N(c1cccc(Cl)c1)C1CC2CCCCC2C1

MIC-UNK-cdc2493e-5
0.191

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Cc1ccncc1NC(=O)C(CCC1CCCCC1)c1cc(Cl)cc(OC2CC(=O)N2)c1

ALP-POS-3fc1724e-5
0.191

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CCC(=O)NCC[C@@H]1CCc2ccccc21

ANT-OPE-7c194559-1
0.190

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CNC(=O)c1ccc2cncc(NC(=O)[C@@H]3CN([C@@H](CCSC)C(=O)NC)Cc4ccccc43)c2c1

BEN-DND-fa51d92c-1
0.190

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1Cc2ccccc21

ALP-POS-ced8ea4d-29
0.190

View
CC(C)(C)NC(=O)C1CCCN1C(=O)C(O)C(Cc1ccccc1)NC(=O)c1ccc2ccccc2n1

ARI-TAT-5792557e-25
0.190

View
O=C(NC1CCCCC1)N(c1cc2c(s1)CCCC2)C1CCC(O)CC1

WAR-XCH-bdd24732-29
0.189

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CC(C)(C)NC(=O)[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

DAN-LON-a5fc619e-7
0.189

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C[C@H](OCC1CCCCC1)c1cccc(CN2CCOCC2)c1

JOH-ILL-da934517-2
0.189

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CC(=O)NCCc1c[nH]c2c([C@@H]3CN(C(=O)CCl)Cc4ccccc43)cc(Cl)cc12

DAR-DIA-caba39e3-5
0.189

View
NC(N)=NCCCC(NC(=O)[C@H](N)CCCN=C(N)N)C(=O)N1CCCC1C(=O)N1C[C@H](O)CC1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2CC1C(=O)N1C(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C[C@@H]2CCCC[C@@H]21

SHA-THE-408e7524-14
0.189

View
CNC(=O)c1ccc2cncc(NC(=O)[C@@H]3CN([C@H](CO)C(=O)NC)Cc4ccccc43)c2c1

BEN-DND-fa51d92c-11
0.188

View
O=C(Nc1ccccc1)N(c1cc2c(s1)CCCC2)C1CCC(O)CC1

WAR-XCH-bdd24732-30
0.188

View
Cc1cccc(CN2CC(N3CCC(O)CC3)CC2C(=O)NCCO)c1

MAK-UNK-e4a48a85-10
0.187

View
Cc1c(C(C)C(C)OCC2CCCCC2)ccc2c1[nH]c1ccc(Cl)cc12

MAK-UNK-230cdef2-7
0.187

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2CS(=O)(=O)C2)Cc2ccccc21

EDJ-MED-28cccd0c-4
0.187

View
O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CCc2ccccc21

AAR-UNI-c25c2f1e-4
0.187

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C=C(C)C(OC(=O)CC)OP(=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O

DAV-UNI-bdcebb58-3
0.186

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CNCC1CCCN(C(=O)[C@@H](c2ccccc2)N2Cc3ccccc3C2=O)C1

LON-WEI-b2874fec-26
0.186

View
CCCC(CC)C(=O)NC1C2CCCCN(C(=O)c3ccc(C#N)[nH]3)C21

UNK-CYC-68f84b31-56
0.184

View
C=CC(=O)N(C(C(=O)NC(C)(C)C)c1cccnc1)[C@@H]1C[C@H]1C1CCCCC1

LON-WEI-adc59df6-64
0.184

View
C[C@H](OCC1CCCCC1)c1ccc2c(c1)OCO2

JOH-IMS-0f19a540-8
0.184

View
CCNc1cccc(C#N)c1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-10
0.184

View
O=C(CC1NC(=O)c2ccccc21)NC1CCc2nc(C3CCCCC3)[nH]c2C1

COM-UCB-8c7d23dc-17
0.184

View
COc1cc(C(C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc(C(=O)O)cc2)cc(OC)c1OC

MAR-LAB-ff9967db-38
0.184

View
CC(=O)N1CCN(C(c2ccccc2)N2CCC(O)CC2)CC1

WIL-LEE-23e8b574-5
0.183

View
C=CC(=O)NC(C(=O)NCC1CCCCC1)c1cccnc1

NIM-UNI-bb9030bf-10
0.183

View
C=CC(=O)NC1c2ccccc2CCC1n1ccnc1

DAV-IMP-59dd6621-15
0.183

View
Cn1c(=O)c(=O)n(CC(=O)N[C@H]2CCCc3ccccc32)c2cccnc21

MAR-TRE-04c86cea-77
0.183

View
CC1(CS(=O)(=O)N2Cc3ccccc3C(C(=O)Nc3cncc4ccccc34)C2)CS(=O)(=O)C1

EDJ-MED-28cccd0c-3
0.183

View
CNC(=O)c1ccc2cncc(NC(=O)[C@@H]3CN([C@@H](C(=O)NC)C(C)C)Cc4ccccc43)c2c1

BEN-DND-fa51d92c-17
0.183

View
O=C(Nc1ccccc1)N1CCC(N2Cc3ccccc3C(c3ccccc3)C2)CC1

JAR-IMP-ed466bb3-9
0.182

View
CC(C)NC(=O)C1CCN(CCc2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-84
0.182

View
O=C(NC1CCCCC1)N1C[C@@H]2C[C@H](C1)c1c(NS(=O)(=O)c3cccs3)ccc(=O)n1C2

DAV-UNK-7bdfd6f8-1
0.182

View
CNC(=O)c1ccc2cncc(NC(=O)[C@@H]3CN([C@H](C(=O)NC)C(C)O)Cc4ccccc43)c2c1

BEN-DND-fa51d92c-10
0.182

View
CN1CCC(C(c2ccccc2)N2CC3CC2CN3C(=O)CCl)CC1

MAK-UNK-3e0761f8-9
0.182

View
Cc1ccncc1NC(=O)CC1CCCCC1

TRY-UNI-714a760b-10
0.182

View
Cc1ccncc1NC(=O)CC1CCCCC1

ALE-HEI-f28a35b5-6
0.182

View
Cc1ccncc1NC(=O)CC1CCCCC1

EDG-MED-0da5ad92-4
0.182

View
O=C(N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)OCc1cccc(Br)c1

NIC-UNK-21c5e845-1
0.182

View
CNC(=O)[C@@H](CCSC)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)C1

BEN-DND-fa51d92c-3
0.181

View
CC(=O)NCCc1c[nH]c2c([C@@H]3CN(C(=O)CCl)Cc4ccccc43)cc(F)cc12

DAR-DIA-caba39e3-6
0.181

View
O=C(NCc1ccccc1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1Cc1ccccc1

MAR-SOS-82e3a7c7-9
0.181

View
Cc1ccc(C(=O)N(CC2CCCCC2)c2nc3c(C)ccnc3[nH]2)cc1

WAR-XCH-bdd24732-13
0.181

View
O=C(NCc1ccccc1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1Cc1ccccc1

MAR-SOS-c7881798-9
0.181

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CC(=O)N1CCN(C(c2cccs2)C2C(O)CCCN2Cc2ccccc2)CC1

MAK-UNK-b1d4dcd7-6
0.181

View
COCCn1c(=O)n([C@H]2CCCN(C(=O)NC(C)(C)C)C2)c2ncccc21

MAR-TRE-9c797165-97
0.181

View
CC(C)(C)NC(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C

KEI-TRE-fa9ada3e-6
0.181

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

ZAC-WAB-3baddbb3-1
0.180

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

ZAC-WAB-d55a3c2e-2
0.180

View
COc1ccc(Cl)cc1N(CCC1CCCCC1)C(=O)Nc1cncc2ccccc12

ADA-UCB-dc2b944c-2
0.180

View
O=C(Cc1cnccc1CCNC(=O)NC1CCCCC1)Nc1ccccc1

DAR-DIA-03336633-2
0.180

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CC(CF)C(=O)NC1C2CCCCN(C(=O)c3ccc(C#N)[nH]3)C21

UNK-CYC-68f84b31-69
0.180

View
COc1cc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c2ccccc2c1

DAR-DIA-caba39e3-9
0.180

View
CNC(=O)[C@H](CO)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)C1

BEN-DND-fa51d92c-12
0.179

View
O=C(Nc1nc2ccccc2[nH]1)C(CCC1CCCCC1)c1cccc(Cl)c1

ALP-POS-3fc1724e-8
0.179

View
CNC(=O)C(CCN1CC2CC1CN2C(=O)CCl)Nc1ccccc1

MAK-UNK-90d0606b-1
0.179

View
O=C(COCc1cc(-c2ccco2)on1)NC1CCCCC1

MAR-TRE-fd17a9b8-96
0.179

View
CC(=O)NCCc1c[nH]c2c(C(c3ccccc3)N3CC4CC3CN4C(=O)CCl)cccc12

MAK-UNK-ec98eaf6-8
0.179

View
COC(=O)[C@H](Cc1ccc(O)cc1)N1Cc2ccccc2C1=O

MAR-TRE-e86a56b5-84
0.178

View
CC(C)C[C@H](NC(=O)OCCC1CCCCC1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)O

NIC-UNK-21c5e845-4
0.178

View
O=C(Nc1cncc2ccccc12)C(CCC1CCCCC1)c1cccc(Cl)c1

ALP-POS-3b848b35-4
0.178

View
CC(NC(=O)C1CCN(CCc2c[nH]c3ncccc23)CC1)c1ccccc1

MAR-TRE-3159af1a-24
0.178

View
O=C(Nc1cncc2ccccc12)C(CCC1CCCCC1)c1cccc(Cl)c1

MIC-UNK-c66144cb-3
0.178

View
CC(=O)Nc1ccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2ccccc2)cc1

MAR-LAB-efb042c5-2
0.178

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Discussion:

Contributor: Arijit Roy, TATA Consultancy Services Limited - Mon, 18 May 2020 04:04:13 +0000