Molecule Details

MAR-TRE-7f7bb9f0-19 View Submission
Cc1ccnc2c1NC(=O)CN2C(=O)[C@@H]1CCN[C@@H](C)C1
Molecular Properties
SMILES:
Cc1ccnc2c1NC(=O)CN2C(=O)[C@@H]1CCN[C@@H](C)C1
MW: 288.16
Fraction sp3: 0.53
HBA: 4
HBD: 2
Rotatable Bonds: 1
TPSA: 74.33
cLogP: 1.06
Covalent Warhead: ✗
Covalent Fragment: ✗

Cc1ccnc2c1NC(=O)CN2C(=O)C1CCNCC1

MAR-TRE-7f7bb9f0-25
0.681

View
CC1CC(C(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)CCN1

MAR-TRE-3159af1a-32
0.364

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C[C@H]1C[C@H](C(=O)Nc2cccnc2-n2cncn2)CCN1

MAR-TRE-9c797165-59
0.337

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C[C@H]1C[C@H](C(=O)Nc2ccc(N3CCCC3=O)cn2)CCN1

MAR-TRE-7f7bb9f0-31
0.330

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C[C@H]1C[C@H](C(=O)Nc2ccc(NC(=O)C3CC3)nc2)CCN1

MAR-TRE-d0525fbf-53
0.310

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COc1ncc(NC(=O)[C@@H]2CCN[C@@H](C)C2)cc1C(N)=O

MAR-TRE-67513f76-57
0.258

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Cc1ccncc1N1C(=O)NC[C@@H](c2cccc(Cl)c2)C1=O

PET-UNK-eda34f30-1
0.242

View
Cc1ccncc1NC(=O)C1CC(C2CC2)C1

MAT-POS-590ac91e-18
0.239

View
O=C1CN(C(=O)C[C@@H]2COCCN2)c2ccncc2N1

MAR-TRE-7f7bb9f0-41
0.238

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N[C@@H]1CCC[C@@H]1CC(=O)N1CC(=O)Nc2cnccc21

MAR-TRE-b77b7921-96
0.235

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Cc1ccncc1N1CCC(c2cccc(Cl)c2)C1=O

EDJ-MED-e66f2cc5-1
0.232

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O=C(C1CCNCC1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-61
0.229

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Cc1cccc(N2CCN(C(=O)c3cnc4ccccn4c3=O)CC2)c1

UNK-UNK-2ede4078-79
0.217

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

MAR-TRE-4b834d9a-17
0.216

View
Cc1ccncc1NC(=O)C1CCC2(CC2)C1

MAT-POS-590ac91e-21
0.215

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O=C(Nc1ccc(N2CCCC2=O)cn1)C1CCNCC1

MAR-TRE-7f7bb9f0-54
0.214

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O=C(O)C1CCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)CC1

MAR-TRE-3159af1a-50
0.212

View
Cc1ccncc1NC(=O)Cc1ccc(Cl)c(OC2CC(=O)N2)c1

RAL-THA-901e9a10-8
0.211

View
Cc1ccncc1CC(=O)Nc1cc(C#N)cc(OC2CC(=O)N2)c1

TRY-UNI-bbd40bb4-2
0.209

View
Cc1ncc2ccccc2c1NC(=O)Cc1cc(Cl)cc(OC2CC(=O)N2)c1

RAL-THA-065e0743-2
0.209

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Cc1cnc2c(S(=O)(=O)N3CCN(C(=O)C4CCN(C(=O)CCl)CC4)CC3)cccc2c1

SAD-SAT-9a6c5cf3-4
0.209

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Cc1ccncc1N(C#CC1CCCN1)C(=O)Cc1cccc(Cl)c1

DAR-DIA-076fb6ea-10
0.209

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Cc1[nH]ncc1N1CCC(c2ccc(Cl)c(Cl)c2)C1=O

JUL-TUD-06b2044f-15
0.208

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Cc1c(Cl)cncc1NC(=O)N1CC[C@@H](C(=O)O)C1

MAR-TRE-67513f76-65
0.208

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Cc1ccncc1N1CCC(c2cccc(Cl)c2)S1(=O)=O

EDJ-MED-49816e9b-4
0.208

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

MAR-UCB-ad2ff052-1
0.207

View
O=C(Nc1cccc2cnccc12)N1CCCC1c1cccc(Cl)c1

UNK-UNK-2ede4078-35
0.207

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Cc1ccnc(C)c1NC(=O)C1CC2CC2C1

MAT-POS-590ac91e-20
0.207

View
Cc1ccncc1NC(=O)C1CC(C2CC2Cl)C1

DAR-DIA-6a508060-12
0.207

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Cc1ccnc(NC(=O)C2CCN(C(=O)CCl)CC2)c1

LON-WEI-120e5cf5-13
0.206

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Cc1ccncc1NC(=O)CN1CCNC(=O)C1

BEN-DND-09b88bf4-4
0.206

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Cc1noc2ncc(NC(=O)[C@@H]3CCCN3)cc12

MAR-TRE-67513f76-95
0.206

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Cc1ccncc1NC(=O)CN1CCNC(=O)C1

BEN-DND-6de5dfa0-4
0.206

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CC(=O)N1CCN(C(=O)C(c2cnc[nH]2)c2ncccc2Cl)CC1

EMM-WAB-00d33046-1
0.206

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COC(=O)C1CC1C(=O)N1CCC(c2c[nH]c3ncccc23)CC1

RED-RED-10c9212c-38
0.206

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Cc1ccc(N2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)cc1Cl

UNK-UNK-2ede4078-69
0.206

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CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cncc3cnccc23)C1

BEN-DND-34fc7f90-4
0.205

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Cc1ccncc1NC(=O)[C@H]1C[C@](O)(C#N)C1

MAT-POS-590ac91e-26
0.204

View
Cc1cc(C2(N3CCN(C(=O)CCl)CC3)CC(C(N)=O)C2)c[nH]c1=O

STU-CHA-545e7bd3-2
0.204

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Cc1cccc(N2CCN(C(=O)c3ccnc4ccccc34)CC2)c1

UNK-UNK-2ede4078-86
0.204

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O=C(C1CNCC(C(=O)N2CCC(c3ccncn3)CC2)C1)N1CCOCC1

MAR-TRE-dab8f6ea-14
0.204

View
Cc1ccncc1NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-7
0.204

View
CC1CN(c2cnc(C#N)c(C(=O)Nc3ccccc3)c2)CCN1

JOH-UNI-522b0723-8
0.204

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C=CC(=O)N(C(=O)Cc1cc(C#N)cc(OC2CC(=O)N2)c1)c1cnccc1C

TRY-UNI-69298daf-2
0.203

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Cc1cc2ncc(NC(=O)C3CCc4cc(Cl)c(Cl)cc43)n2nc1C

JUL-TUD-06b2044f-3
0.202

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

ALP-POS-3fc1724e-5
0.202

View
Cc1ccncc1N(CC1(O)CC1)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-1
0.200

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O=C1NC[C@@H](c2cccc(Cl)c2)C(=O)N1c1cccnc1

PET-UNK-4dc48bbe-1
0.200

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC(=O)N2)c1

TRY-UNI-2eddb1ff-7
0.200

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC(=O)N2)c1

WIL-MOD-03b86a88-1
0.200

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

TRY-UNI-2eddb1ff-8
0.200

View
Cc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)nc1

MAK-UNK-c97f7c8f-1
0.200

View
Cc1ccncc1N1C(=O)[C@H](c2cccc(Cl)c2)CN(C)C1=O

PET-UNK-7a31b064-3
0.200

View
Cc1c(Cl)c(Cl)cc2c1OCC(C)C2C(=O)Nc1cnc2n1CCC2

JUL-TUD-06b2044f-4
0.198

View
O=C(Nc1cnc2ccccn12)C1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-500f4700-2
0.198

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O=C(Nc1cnc2ccccn12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

BEN-DND-02317c5c-5
0.198

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCC(Nc2cccc(Cl)c2)CC1

NAU-LAT-56d5284e-3
0.198

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCC(c2cccc(Cl)c2)C1=O

VLA-UCB-eb340134-1
0.198

View
Cc1ccncc1N1C(=O)CC(c2cccc(Cl)c2)C1=O

VLA-UCB-1dbca3b4-4
0.198

View
CC1CN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)CCN1

MAR-TRE-3159af1a-51
0.198

View
O=C(Nc1ccc(NC(=O)C2CC2)nc1)C1CCNCC1

MAR-TRE-4b834d9a-56
0.198

View
Cc1ccncc1N1C(=O)CCNC1=O

KIM-UNI-60f168f5-2
0.198

View
CC1COc2cc(Cl)c(Cl)cc2C1C(=O)Nc1cnnn1CC1CC1

JUL-TUD-06b2044f-7
0.196

View
C=S(=C)(c1ccsc1)N1CCN2C(=O)CC(=O)Nc3cnccc3C2C1

MAK-UNK-bdda130a-1
0.196

View
CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cnc3ccccn23)C1

BEN-DND-a02b439d-8
0.196

View
O=C(CC1CCCN1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-81
0.196

View
CCc1cn[nH]c1C1CCN(C(=O)c2cc(C(C)=O)c(C)[nH]c2=O)CC1

MAT-POS-ea426761-41
0.196

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C=CC(=O)N1CCC(C(=O)Nc2ccnn2Cc2ccc(Cl)s2)CC1

SAD-SAT-b55127ae-6
0.196

View
CC1CCC(C(=O)O)CN1S(=O)(=O)c1c[nH]c2nccc(Cl)c12

MAR-TRE-3159af1a-6
0.196

View
CC1CC(C(=O)O)CN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1

MAR-TRE-3159af1a-7
0.196

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CNCCC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-19
0.196

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Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N1CCN(C(=O)C2CCN(C(=O)CCl)CC2)CC1

SAD-SAT-9a6c5cf3-7
0.196

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

BAR-COM-0f94fc3d-25
0.196

View
Cc1ccncc1NC(=O)CC1CCCNC1

EDG-MED-0da5ad92-9
0.196

View
Cc1ccncc1NC(=O)NC1CCCCC1

ALE-HEI-f28a35b5-7
0.196

View
Cc1ccncc1NC(=O)NC1CCCCC1

TRY-UNI-714a760b-11
0.196

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

ALP-POS-3fc1724e-7
0.195

View
COc1cc(Nc2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)c(C)cn1

DRV-UNK-64047f27-9
0.195

View
COc1cc(Nc2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)c(C)cn1

DRV-UNK-dd7f8c68-7
0.195

View
Cc1ccncc1N(C(=O)/C=C/CN1CCCCC1)C(=O)Cc1cccc(Cl)c1

DAR-DIA-076fb6ea-14
0.195

View
Cc1ccncc1NC(=O)Cc1cc(C#N)cc(OC2CC(=O)N2)c1

RAL-THA-901e9a10-3
0.195

View
Cc1ccncc1NC(=O)Cc1cc(C#N)cc(OC2CC(=O)N2)c1

TRY-UNI-2eddb1ff-6
0.195

View
O=C(COc1cccc(Cl)c1)N(C(=O)c1cc(=O)[nH]c2ccccc12)C1CC1

JAN-GHE-82a280f8-3
0.195

View
O=C(c1cc(=O)[nH]c2ccccc12)N1CCCC(c2cccc(Cl)c2)C1=O

VLA-UCB-eb340134-3
0.195

View
C#Cc1cc(CC(=O)Nc2cnccc2C)cc(OC2CC(=O)N2)c1

RAL-THA-901e9a10-4
0.195

View
O=C(c1cc(=O)[nH]c2ccccc12)N1CCC(c2cccc(Cl)c2)CC1

NAU-LAT-56d5284e-2
0.194

View
CCN1C[C@@H](c2cccc(Cl)c2)C(=O)N(c2cnccc2C)C1=O

PET-UNK-7a31b064-4
0.194

View
C=CC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3cc(C)sc3C)CC2)CC1

SAD-SAT-b55127ae-3
0.194

View
Cc1ccncc1NC(=O)CN1CCCCC1=O

BEN-DND-22e6b372-3
0.194

View
Cc1ccc([C@H](N)C(=O)Nc2ccc(NC(=O)C3CC3)nc2)cc1

MAR-TRE-f6f5f473-63
0.194

View
Cc1ccncc1NC(=O)C1CCC12CCC2

MAT-POS-590ac91e-22
0.194

View
C=CC(=O)N1CCC(Cc2cccc(C)c2)CC1

MAK-UNK-10dfa458-10
0.194

View
Cc1c[nH]cc(C(=O)N2CCN[C@@H](C)C2)c1=O

RAF-POL-950dada1-2
0.194

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C=CC(=O)N(C(=O)Cc1cccc(OC2CC(=O)N2)c1)c1cnccc1C

TRY-UNI-69298daf-1
0.193

View
Cc1cc(N2CCNC(=O)C2)ccc1CNC(=O)c1cncnc1

MAR-TRE-8190bb11-27
0.193

View
Cc1cc(CC(=O)Nc2cnccc2C)cc(OC2CC(=O)N2)c1

RAL-THA-901e9a10-1
0.193

View
Cc1cc(C(=O)NCC2CCN2C(=O)c2cc(C(N)=O)ccn2)no1

WIL-UNI-1faa9b10-41
0.193

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C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc(N)nc1)C2=O

MAR-TRE-04c86cea-62
0.193

View
Cc1ccncc1NC(=O)C1CCC2(Cc3cccc2c3)C1

SAD-SAT-7d5528d9-26
0.193

View
Cc1ccnc2[nH]c(CC3CC4CC3CN4C(=O)CCl)nc12

MAK-UNK-3e0761f8-6
0.193

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 27 Jun 2020 18:15:06 +0000