Molecule Details

BEN-BAS-f6e16b09-1 View Submission
O=C(O)C12CC(CNCc3ccc4c(c3)OCC4)(C1)OC2c1ccccc1
Molecular Properties
SMILES:
O=C(O)C12CC(CNCc3ccc4c(c3)OCC4)(C1)OC2c1ccccc1
MW: 365.16
Fraction sp3: 0.41
HBA: 4
HBD: 2
Rotatable Bonds: 6
TPSA: 67.79
cLogP: 3.09
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine REAL: Z3347909109
Activity Data
IC50 (µM) - RapidFire: 99.0
Order Status
Ordered: 2020-05-30
Synthesis Location: enamine
Shipped: 2020-07-14

NC(=O)c1ccn(-c2ccc(CNC[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)cn2)n1

KAD-UNI-cb0f2bbc-6
0.234

View
NC(=O)c1ccn(-c2ccc(CNCC3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)cn2)n1

MAT-POS-24589f88-8
0.234

View
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)OCC2

ARI-TAT-5792557e-23
0.232

View
O=C(Nc1nncn1C1CC1)[C@]1(Cc2ccccc2)CCOc2ccc(Cl)cc21

MIC-UNK-4ce148f7-2
0.230

View
COc1cc(CNC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc(OC)c1OCC(N)=O

KAD-UNI-cb0f2bbc-16
0.222

View
COc1cc(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc(OC)c1OCC(N)=O

MAT-POS-61f37a1a-6
0.222

View
COc1ccc(CNC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1OCC(N)=O

KAD-UNI-cb0f2bbc-9
0.221

View
COc1ccc(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1OCC(N)=O

MAT-POS-a3f7f96a-9
0.221

View
O=C(Nc1nncn1C1CC1)[C@]1(CCc2ccccc2)CCOc2ccc(Cl)cc21

MIC-UNK-deda7a44-2
0.220

View
NS(=O)(=O)c1ccc(CNC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1F

KAD-UNI-b13decd3-4
0.220

View
NS(=O)(=O)c1ccc(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1F

MAT-POS-24589f88-9
0.220

View
NS(=O)(=O)c1ccc(CNC[C@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1F

MAT-POS-7174c657-4
0.220

View
O=C(Nc1cncc2ccccc12)[C@]1(CNCc2cnn(C3CCS(=O)(=O)C3)c2)CCOc2ccc(Cl)cc21

KAD-UNI-cb0f2bbc-11
0.219

View
O=C(Nc1cncc2ccccc12)C1(CNCc2cnn(C3CCS(=O)(=O)C3)c2)CCOc2ccc(Cl)cc21

MAT-POS-a3f7f96a-7
0.219

View
CNS(=O)(=O)c1cc(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)ccc1F

MAT-POS-24589f88-13
0.218

View
CNS(=O)(=O)c1cc(CNC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)ccc1F

KAD-UNI-cb0f2bbc-23
0.218

View
CNS(=O)(=O)c1cc(CNC[C@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)ccc1F

MAT-POS-7174c657-1
0.218

View
CNC(=O)COc1ccc(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1OC

MAT-POS-24589f88-7
0.216

View
CNC(=O)COc1ccc(CNC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1OC

KAD-UNI-cb0f2bbc-5
0.216

View
O=C(NCCc1ccc2c(c1)CCO2)NCc1cccc(N2C(=O)NC3(CCCC3)C2=O)c1

IAN-BAS-9ef79f6c-1
0.215

View
O=C(Nc1cncc2ccccc12)C1(CNCc2ccccn2)CCOc2ccc(Cl)cc21

EDJ-MED-15e90dfc-4
0.215

View
O=C(Nc1cncc2ccccc12)[C@]1(CNCc2cnc(N3CCOCC3)nc2)CCOc2ccc(Cl)cc21

KAD-UNI-cb0f2bbc-18
0.213

View
O=C(Nc1cncc2ccccc12)C1(CNCc2cnc(N3CCOCC3)nc2)CCOc2ccc(Cl)cc21

MAT-POS-61f37a1a-9
0.213

View
O=C(Nc1cncc2ccccc12)C1(CNCc2cnn3cnnc3c2)CCOc2ccc(Cl)cc21

EDJ-MED-f893e2a1-5
0.212

View
Cn1ccc(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)n1

EDJ-MED-8c98ee63-2
0.212

View
NS(=O)(=O)c1ccc(CNC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1

KAD-UNI-b13decd3-3
0.212

View
NS(=O)(=O)c1ccc(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1

MAT-POS-24589f88-12
0.212

View
O=C(CCl)N1CCN(Cc2ccc3c(c2)CCO3)CC1

MAK-UNK-7c9d1431-18
0.212

View
CN(CCO)c1ccc(CNC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cn1

KAD-UNI-b13decd3-6
0.210

View
CN(CCO)c1ccc(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cn1

MAT-POS-5f1400cf-2
0.210

View
O=C(Nc1nncn1C1CC1)[C@]1(Cc2ccc(F)cc2)CCOc2ccc(Cl)cc21

MIC-UNK-4ce148f7-3
0.210

View
COc1nc2ncc(CNC[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)cn2n1

KAD-UNI-b13decd3-10
0.208

View
O=C(Nc1cncc2ccccc12)[C@]1(OCc2ccccc2)CCOc2ccc(Cl)cc21

MIC-UNK-5d22d78d-3
0.206

View
CS(=O)(=O)c1ccc(S(C)(=O)=O)c(CNC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)c1

KAD-UNI-b13decd3-9
0.204

View
CC(=O)OCCn1cc(CNC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cn1

KAD-UNI-b13decd3-7
0.204

View
CS(=O)(=O)CCn1cc(CNC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cn1

KAD-UNI-b13decd3-11
0.204

View
O=C(NCc1ccc2c(c1)COCC2)c1cncnc1

MAR-TRE-4f781e27-88
0.204

View
COc1ccc2c(c1)CN(C(=O)CCl)C(c1ccccc1)C2

NAU-LAT-64f4b287-4
0.204

View
O=C(CCl)N1Cc2ccc(CO)cc2C(c2ccccc2)C1

THO-SYG-4e0386bb-1
0.204

View
CNCCN(C)C(=O)C(=O)N1Cc2ccccc2C(c2ccccc2)C1

REN-UFA-aaaed2d6-5
0.204

View
O=C(NC[C@H](O)c1ccc2c(c1)CCO2)C(=O)Nc1cccnc1

MAR-TRE-3e4e6814-56
0.203

View
O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1(CO)CCC1

EDJ-MED-40433386-4
0.203

View
O=C(Nc1cncc2ccccc12)C1(CNC2CCOCC2)CCOc2ccc(Cl)cc21

EDJ-MED-f893e2a1-9
0.203

View
O=C1CCC(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)N1

EDJ-MED-15e90dfc-6
0.203

View
NC(=O)C1CCN1C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-ba1ac7b9-1
0.203

View
NC(=O)[C@]12CO[C@](CNC(=O)C[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)(C1)C2

KAD-UNI-8a629cb0-2
0.203

View
NC(=O)C12COC(CNC(=O)CC3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)(C1)C2

KAD-UNI-80f122c8-1
0.203

View
NC(=O)COc1ccccc1CNC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

KAD-UNI-b13decd3-12
0.203

View
NC(=O)C12COC(CNC(=O)C[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)(C1)C2

ALP-UNI-76695c4f-1
0.203

View
O=C(Nc1nncn1C1CC1)[C@]1(CCc2ccc(F)cc2)CCOc2ccc(Cl)cc21

MIC-UNK-deda7a44-3
0.202

View
CS(=O)(=O)CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-3bb57da2-1
0.202

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

MAT-POS-e6dd326d-12
0.202

View
O=C(O)CNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-11
0.202

View
COCCCNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-8c98ee63-1
0.201

View
O=C(Nc1nncn1C1CC1)[C@]1(CCc2cccc(F)c2)CCOc2ccc(Cl)cc21

MIC-UNK-deda7a44-4
0.201

View
O=C(Cn1ccnc1)NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-4c7486ba-2
0.201

View
O=C(Cn1ccnc1)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-70ae9412-1
0.201

View
Cn1cnnc1NC(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

CHO-MSK-a31cca77-2
0.201

View
O=C(Cn1ccnc1)NC[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-4c7486ba-5
0.201

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC[C@@H](CO)[C@H]1CO

EDJ-MED-d203f206-42
0.201

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N(CCO)c1ccncn1

EDJ-MED-d203f206-5
0.201

View
O=C1COc2ncc(CNC[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)cc2N1

KAD-UNI-cb0f2bbc-19
0.201

View
O=C1COc2ncc(CNCC3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)cc2N1

MAT-POS-a3f7f96a-8
0.201

View
Nc1ccc(NC(=O)[C@@H]2CCCO[C@@H]2c2ccccc2)cn1

MAR-TRE-f6f5f473-74
0.200

View
O=C(NCc1ccccc1)NCc1cccc(NC(=O)c2ccco2)c1

AAR-UNI-c25c2f1e-35
0.200

View
C[C@H](N)CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-68
0.200

View
O=C(Nc1cncc2ccccc12)C1(CNCc2cn(CC3CCCO3)nn2)CCOc2ccc(Cl)cc21

MAT-POS-24589f88-4
0.200

View
O=C(O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-971238d3-10
0.200

View
O=C(O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-45b13633-4
0.200

View
O=C(O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

RAL-THA-58fba2bc-1
0.200

View
O=C1CN(c2ccc(CNC[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)cc2)CC(=O)N1

KAD-UNI-cb0f2bbc-2
0.200

View
O=C(Nc1cncc2ccccc12)[C@]1(CNCc2cn(CC3CCOC3)nn2)CCOc2ccc(Cl)cc21

KAD-UNI-cb0f2bbc-24
0.200

View
O=C(Nc1cncc2ccccc12)[C@]1(CNCc2cn(CC3CCCO3)nn2)CCOc2ccc(Cl)cc21

KAD-UNI-b13decd3-5
0.200

View
O=C(Nc1cncc2ccccc12)C1(CNCc2cn(CC3CCOC3)nn2)CCOc2ccc(Cl)cc21

MAT-POS-61f37a1a-7
0.200

View
O=C(Nc1nncn1C1CC1)[C@]1(Cc2cccc(F)c2)CCOc2ccc(Cl)cc21

MIC-UNK-4ce148f7-4
0.200

View
O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(F)CO

EDG-MED-90036822-15
0.200

View
O=C(Cn1nnc(-c2ccccc2)n1)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-UNI-dbbfd3db-8
0.199

View
O=C(O)C1CCN(C(=O)CO[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

EDG-MED-4c68219f-18
0.199

View
Cc1cc(NC(=O)C(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)no1

ALP-UNI-0676e700-3
0.199

View
O=C(Nc1cncc2ccccc12)[C@]1(OCCc2cn[nH]c2)CCOc2ccc(Cl)cc21

EDJ-MED-28ec730d-5
0.199

View
O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@H](O)C1CCC1

EDJ-MED-40433386-5
0.199

View
O=C(Nc1cncc2ccccc12)[C@]1(OCCc2cn[nH]c2)CCOc2ccc(Cl)cc21

CHO-MSK-5891c1ff-12
0.199

View
O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1

AAR-UNI-c25c2f1e-51
0.198

View
COC(=O)c1cnc(Cn2ccc(CNC[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)n2)cn1

KAD-UNI-cb0f2bbc-14
0.197

View
Cn1cc(CNC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)n2ncc(C#N)c12

KAD-UNI-cb0f2bbc-21
0.197

View
Cn1cc(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)n2ncc(C#N)c12

MAT-POS-24589f88-10
0.197

View
COC(=O)c1cnc(Cn2ccc(CNCC3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)n2)cn1

MAT-POS-61f37a1a-10
0.197

View
Cc1nnc2n1C[C@H](C(=O)NC[C@@]1(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc31)N(C)C2

ALP-UNI-0676e700-18
0.197

View
O=C(Nc1cncc2ccccc12)C1(CNCc2c[nH]c(=O)[nH]c2=O)CCOc2cc(Cl)ccc21

ALP-POS-6d96567b-1
0.197

View
O=C(Nc1cncc2ccccc12)C1(CNCc2ccn[nH]2)CCOc2ccc(Cl)cc21

EDJ-MED-f893e2a1-1
0.197

View
O=C(Nc1cncc2ccccc12)C1(CNCc2ccn[nH]2)CCOc2ccc(Cl)cc21

EDJ-MED-15e90dfc-1
0.197

View
O=C(Nc1cncc2ccccc12)[C@]1(OC[C@@H]2CN[C@@H](CO)CN2)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-13
0.197

View
N#CCN(C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1CC1

EDG-MED-ba1ac7b9-8
0.197

View
N#C[C@]1(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CCOC1

EDJ-MED-f893e2a1-2
0.197

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

DAR-DIA-ecdbc7dd-16
0.197

View
COCCNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-15e90dfc-3
0.197

View
NCC1(C(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

EDJ-MED-40433386-10
0.197

View
COCCNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-424a8a89-1
0.197

View
O=C(CCF)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-100
0.197

View
COc1ccccc1C1(CNC(=O)C(=O)NCc2ccc(-c3noc(C)n3)cc2)CCC1

VIJ-CYC-1a381570-4
0.197

View

Discussion:

Contributor: Benjamin Merget, Ian Craig, Erik Gilberg, BASF SE - Wed, 20 May 2020 15:54:20 +0000