Molecule Details

LON-WEI-1908424e-11 View Submission
CC1(C)CN(C(=O)c2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)C1
Molecular Properties
SMILES:
CC1(C)CN(C(=O)c2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)C1
MW: 389.19
Fraction sp3: 0.36
HBA: 5
HBD: 1
Rotatable Bonds: 4
TPSA: 79.6
cLogP: 3.23
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-3437951506
MolPort: MolPort-039-136-931

COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)c5ccc(CN(C)C)cc5)CC4)cc3o2)cc1

DRA-CSI-7ec17797-12
0.279

View
CN(C)c1nc(NC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)nc2[nH]cnc12

DRA-CSI-7ec17797-10
0.277

View
CN(C)c1nc(NC(=O)C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)nc2[nH]cnc12

DRA-CSI-7ec17797-9
0.267

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)c5ccc(C#N)cc5)CC4)cc3o2)cc1

DRA-CSI-7ec17797-14
0.258

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)c5ccc([N+](=O)[O-])cc5)CC4)cc3o2)cc1

DRA-CSI-7ec17797-13
0.258

View
CN(C)c1nc(NC(=O)C2CCN(C(=O)c3ccccc3)CC2)nc2[nH]cnc12

DRA-CSI-7ec17797-3
0.257

View
O=C(Nc1nnc(-c2ccccn2)o1)C1CCN(C(=O)c2ccc(F)cc2)CC1

DRA-CSI-7ec17797-7
0.254

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)c5ccccc5)CC4)cc3o2)cc1

DRA-CSI-7ec17797-1
0.250

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)c5ccc(C(F)(F)F)cc5)CC4)cc3o2)cc1

DRA-CSI-7ec17797-2
0.250

View
O=C(Nc1nnc(-c2ccccn2)o1)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1

DRA-CSI-7ec17797-6
0.239

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)c5ccc([N+](=O)[O-])cc5)CC4)cc3o2)c(Br)c1

DRA-CSI-7ec17797-16
0.226

View
O=C(Nc1nnc(-c2ccc(Br)s2)s1)C1CCN(C(=O)c2ccccc2)CC1

DRA-CSI-13f611db-1
0.225

View
O=C(Nc1nnc(-c2ccc(Br)s2)s1)C1CCN(C(=O)c2ccccc2)CC1

DRA-CSI-3ab97369-13
0.225

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

SAD-SAT-7d5528d9-7
0.223

View
O=C(SCF)C1CCN(C(=O)c2cccc(F)c2)CC1

GIA-UNK-995df016-15
0.222

View
O=C(Nc1ccc(NC(=O)[C@@H]2CCCCN2)cn1)C1CC1

MAR-TRE-04c86cea-85
0.220

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)c5ccc(C(F)(F)F)cc5)CC4)cc3o2)c(Br)c1

DRA-CSI-7ec17797-15
0.218

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

MAR-TRE-f6f5f473-63
0.216

View
Cc1ccc2c(c1)OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-12
0.216

View
O=C(Nc1cncc2ccccc12)C1CN(C(=O)C2CC2)Cc2ccc(Cl)cc21

MAT-POS-4223bc15-17
0.213

View
Cc1ccncc1NC(=O)C1CCC2(CC2)C1

MAT-POS-590ac91e-21
0.212

View
O=C(Nc1cncc2ccccc12)C1CN(CC(F)F)C(=O)c2ccc(Cl)cc21

MIC-UNK-482af05e-4
0.211

View
COc1ccc2c(c1)OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-14
0.210

View
COc1ccc(-c2nc3c(Cl)nc(NC(=O)C4CCN(Cc5ccc([N+](=O)[O-])cc5)CC4)nc3n2C)cc1

DRA-CSI-0a78d9ba-15
0.209

View
CC1(NC(=O)CN2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-c99b2211-1
0.208

View
COc1ccc(C(=O)N2CCC(C(=O)N3CCC(Cc4ccccc4)CC3)CC2)cc1

AAR-POS-fca48359-4
0.207

View
O=C(Nc1cncc2ccccc12)C1CCOc2cc(F)ccc21

RAL-THA-05e671eb-13
0.207

View
N#Cc1cccc2c1OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-24
0.207

View
O=C(SCF)C1CCN(C(=O)c2ccc(F)cc2)CC1

GIA-UNK-995df016-16
0.206

View
O=C(Nc1ccn(-c2ccccc2)n1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-12
0.206

View
COCc1nc2c(NC(=O)C3CCCCC3)cccn2n1

MAR-TRE-04c86cea-82
0.206

View
N#Cc1ccc2c(c1)OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-15
0.205

View
O=C(Nc1cncc2ccccc12)C1CN(CC2CC2)C(=O)c2ccc(Cl)cc21

EDJ-MED-eb111c00-3
0.205

View
COCCN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-eb111c00-2
0.205

View
COc1ccc(-c2nc3c(Cl)nc(NC(=O)C4CCN(Cc5ccc(Br)cc5)CC4)nc3n2C)cc1

DRA-CSI-0a78d9ba-16
0.205

View
C[C@H]1COc2c(OC3CCCC3)cc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-4
0.205

View
C[C@]1(O)CCN(C(=O)CC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)C1

KAD-UNI-8a629cb0-27
0.204

View
O=C(Nc1cncc2ccccc12)C1CC(C2CC2Cl)C1

DAR-DIA-6a508060-11
0.204

View
CC(=O)N1CCC(N(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1

MIC-UNK-cdc2493e-17
0.203

View
Cc1cc(Cl)c(Cl)cc1C(=O)N1CCCC1(C)C(=O)Nc1cncc2ccccc12

JUL-TUD-06b2044f-83
0.203

View
C#CCN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-4d432d33-5
0.203

View
C[C@H]1COc2c(OC(C)(C)C)cc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-19
0.203

View
C#CCN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-4d432d33-1
0.203

View
CC(=O)c1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)cc1

LON-WEI-120e5cf5-10
0.202

View
O=C(Nc1ccc(NC(=O)[C@@H]2COCCN2)cn1)C1CC1

MAR-TRE-4b834d9a-100
0.202

View
Cc1cccnc1NC(=O)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-21
0.202

View
CC(=O)c1cccc(NC(=O)C2CCN(C(=O)CCl)CC2)c1

LON-WEI-120e5cf5-19
0.202

View
O=C(Nc1cc(Cl)nc2ccccc12)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-14
0.202

View
O=C(Nc1cncc2ccccc12)C1COCc2c(Cl)cccc21

ALP-UNI-c3ef0aba-1
0.202

View
O=C(Nc1cncc2ccccc12)C(c1cccc(Cl)c1)N1CC2CCCCC2C1

MIC-UNK-5a93dd5f-2
0.202

View
O=C(Nc1nc2ccc(F)cn2n1)C1CCOc2ccc(Cl)cc21

LON-WEI-0a73fcb8-3
0.202

View
CNC(=O)C1(N2C[C@@H](C(=O)Nc3cncc4ccccc34)c3ccccc3C2=O)CC1

BEN-DND-f6031113-24
0.202

View
C[C@H]1COc2c(OC3CC3)cc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-6
0.202

View
CC(C)NC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-43f8f7d6-3
0.202

View
CC(C)NC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

RAL-THA-a9c31980-3
0.202

View
CC(C)NC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

JOH-UNI-6b98e24c-1
0.202

View
CN1CCC(C(=O)N[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)C1

EDG-MED-90036822-83
0.201

View
O=C(NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1CC1

DAR-DIA-ecdbc7dd-16
0.200

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

EDJ-MED-28cccd0c-3
0.200

View
CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

MAT-POS-a54ce14d-2
0.200

View
CNC(=O)CN1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

MAT-POS-a54ce14d-3
0.200

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)C5CC5)CC4)cc3o2)cc1

DRA-CSI-3ab97369-2
0.200

View
O=C(S)C1CCN(C(=O)c2ccccc2)CC1

GIA-UNK-5ec6c2b8-1
0.200

View
CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

MAT-POS-acfe5bae-2
0.200

View
CS(=O)(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-eb111c00-4
0.200

View
CN(C)C(=O)C1CCN(C(=O)c2cccc(Cc3ccc4c(n3)COC[C@@H]4N)c2)CC1

LUI-IND-a1be81af-3
0.200

View
CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-015fb6b4-2
0.200

View
C[C@H]1COc2c(Nc3cnn(C)c3)cc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-10
0.198

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3o2)cc1

DRA-CSI-0a78d9ba-1
0.198

View
C[C@H]1COc2c(OC(F)(F)F)cc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-18
0.198

View
C[C@H]1COc2c(cc(Cl)cc2N2CCCC2)[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-23
0.198

View
C[C@H]1COc2c(-c3cc(F)cc(F)c3)cc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-17
0.198

View
C[C@H]1COc2c(-c3ccc(F)cc3)cc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-13
0.198

View
N#Cc1c(Cl)c(Cl)cc2c1NCC[C@H]2C(=O)Nc1cncc2ccccc12

VLA-UNK-8e76d113-2
0.198

View
C[C@H]1CCOc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

ALF-EVA-5b152d2f-6
0.198

View
O=C(Nc1cncc2ccccc12)C12CCC(O1)c1ccccc12

RAL-THA-eb6cb89c-1
0.198

View
O=C(Nc1cncc2ccccc12)[C@H]1COc2c(Cl)cccc21

FRA-DIA-0fa076fe-1
0.198

View
O=C(Nc1cncc2ccccc12)C1COc2c(Cl)cccc21

FRA-DIA-c7e803f4-1
0.198

View
C[C@@H]1OCCN[C@@H]1C(=O)Nc1ccc(NC(=O)C2CC2)nc1

MAR-TRE-d0525fbf-63
0.198

View
N[C@H](CC(=O)Nc1ccc(NC(=O)C2CC2)nc1)c1ccccc1

MAR-TRE-04c86cea-19
0.198

View
O=C(NS(=O)(=O)c1ccccc1NC(=O)C1CC1)c1cncnc1

MAR-TRE-9d18ae8c-70
0.198

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

MAK-UNK-c97f7c8f-1
0.198

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

MAR-TRE-d0525fbf-53
0.198

View
O=C(CNCC1CC1)Nc1ccc(NC(=O)C2CC2)nc1

MAR-TRE-04c86cea-84
0.198

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2nnco2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-3
0.197

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2nccs2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-7
0.197

View
O=C(Nc1cncc2ccccc12)C1CN(Cc2nnco2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-11
0.197

View
O=C(Nc1cncc2ccccc12)C1CN(Cc2nccs2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-15
0.197

View
CN(C)C(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

RAL-THA-5e0a6f1a-1
0.197

View
COC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-c7ac4d9e-1
0.197

View
COC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-c7ac4d9e-2
0.197

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5)CC4)cc3o2)cc1

DRA-CSI-3ab97369-1
0.197

View
NC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-f860268d-5
0.197

View
NC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-f860268d-2
0.197

View
O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)ccc21

RAL-THA-05e671eb-3
0.197

View
CC1(C)Oc2ccc(Cl)cc2[C@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-36
0.197

View
CC1(C)CC(C(=O)Nc2nncn2C2CC2)c2ccccc2O1

BRU-THA-a358fbdd-5
0.196

View
CC1(C)CC(C(=O)Nc2nncn2C2CC2)c2ccccc2O1

NAU-LAT-8502cac5-5
0.196

View
Cn1cc(-c2nn(C)cc2NC(=O)c2ccn3nccc3n2)cn1

WIL-UNI-2a57d06c-22
0.196

View
C[C@@H](CC(=O)Nc1ccc(NC(=O)C2CC2)nc1)C1CCNCC1

MAR-TRE-f6f5f473-37
0.196

View

Discussion:

Contributor: London Lab, Weizmann Institute - Tue, 23 Jun 2020 04:53:57 +0000