Molecule Details

MAT-POS-ea426761-42 View Submission
O=C1CC2(CCCCC2)C(=O)N1Cc1nc(=O)c2ccsc2[nH]1
Molecular Properties
SMILES:
O=C1CC2(CCCCC2)C(=O)N1Cc1nc(=O)c2ccsc2[nH]1
MW: 331.1
Fraction sp3: 0.5
HBA: 5
HBD: 1
Rotatable Bonds: 2
TPSA: 83.13
cLogP: 2.19
Covalent Warhead: ✗
Covalent Fragment: ✗

phthalimide

Cc1nn(-c2ccc(F)cc2)c2c1C1(CCCCC1)SCC(=O)N2

CHR-GRO-51f79798-4
0.216

View
Nc1ccc(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cn1

MAR-TRE-b77b7921-63
0.210

View
COc1ccc(-n2nc(C)c3c2NC(=O)CSC32CCCCC2)cc1

CHR-GRO-51f79798-3
0.210

View
Cc1nc(CN2C(=O)NC3(CCCC3)C2=O)co1

RAF-POL-b61b4b25-5
0.209

View
Cc1nn(-c2ccc(Cl)cc2)c2c1C1(CCCCC1)SCC(=O)N2

CHR-GRO-51f79798-2
0.202

View
Cc1ccc(C2(O)CCN(Cc3nc4ccsc4c(=O)[nH]3)CC2)nc1

MAR-TRE-c8530538-78
0.200

View
Cc1nn(-c2ccccc2)c2c1C1(CCCCC1)SCC(=O)N2

CHR-GRO-51f79798-1
0.194

View
O=C(CC1(CC(=O)Nc2nccs2)CCCCC1)Nc1cccnc1

MAR-TRE-2fd8122f-32
0.192

View
O=C1c2ccc(Cl)cc2[C@@]2(CCN(c3cncc4ccccc34)C2=O)CN1Cc1nncs1

PET-UNK-6af7266d-1
0.190

View
O=C1c2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)CN1Cc1nncs1

PET-UNK-6af7266d-3
0.190

View
Nc1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cn1

MAR-TRE-74c6519b-53
0.190

View
O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1cccnc1

MAR-TRE-b77b7921-91
0.190

View
O=C1c2ccc(Cl)cc2C2(CC(=O)N(c3cncc4ccccc34)C2=O)CN1Cc1nncs1

PET-UNK-6af7266d-4
0.189

View
O=C1c2ccc(Cl)cc2[C@@]2(CC(=O)N(c3cncc4ccccc34)C2=O)CN1Cc1nncs1

PET-UNK-6af7266d-2
0.189

View
O=C(NCCCN1C(=O)NC2(CCCCC2)C1=O)c1cncnc1

MAR-TRE-4f781e27-7
0.188

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(Cc2nncs2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-4
0.182

View
COC1(C(=O)Nc2cncc3ccccc23)CN(Cc2nncs2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-12
0.182

View
CNC(=O)CN1Cc2ccc(Cl)cc2[C@@]2(CC(=O)N(c3cncc4sccc34)C2=O)C1

PET-UNK-df7eb4e6-2
0.181

View
CNC(=O)CN1Cc2ccc(Cl)cc2C2(CC(=O)N(c3cncc4sccc34)C2=O)C1

PET-UNK-df7eb4e6-6
0.181

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

DAR-DIA-b80f1cd7-4
0.180

View
NC(=O)C1CC2(CCCN(C(=O)CCl)C2)CC1c1ccsc1

NIR-THE-99f25457-2
0.179

View
O=C1CC2(CN(Cc3nncs3)Cc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

PET-UNK-77d5678a-4
0.178

View
O=C1C[C@]2(CN(Cc3nncs3)Cc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

PET-UNK-77d5678a-1
0.178

View
O=C(NCC1CC2(CCO1)NC(=O)N(Cc1ccccc1)C2=O)c1cncnc1

MAR-TRE-799db12b-21
0.178

View
O=C(CCl)N1CC2CC1CN2Cc1nc(-c2cccs2)no1

MAK-UNK-5d2caa6f-7
0.176

View
O=C(CCl)N1CCN(Cc2nc(-c3cccs3)no2)CC1

NAU-LAT-64f4b287-3
0.175

View
CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(N)nc1)C2=O

MAR-TRE-04c86cea-44
0.174

View
O=C1N(c2cncc3ccccc23)CCC[C@]12CN(Cc1nncs1)Cc1ccc(Cl)cc12

PET-UNK-7e9559de-2
0.174

View
O=C1N(c2cncc3ccccc23)CCCC12CN(Cc1nncs1)Cc1ccc(Cl)cc12

PET-UNK-7e9559de-5
0.174

View
Cc1nc(C2(NC(=O)c3cncnc3)CCCCC2)no1

MAR-TRE-92684b97-95
0.173

View
O=C(CCl)N1CCCN(S(=O)(=O)c2cccs2)CC1

BEN-DND-76ad4ac9-13
0.173

View
O=C(CCl)N1CCCN(S(=O)(=O)c2cccs2)CC1

BEN-DND-03406596-5
0.173

View
O=C1NCCN1CCN1C[C@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc21

JAG-UCB-f37eaa14-5
0.173

View
Cc1cc(=O)[nH]c(CN2C[C@@H]3CC[C@H](C2)N3Cc2ccccc2)n1

JAR-KUA-8c13982c-13
0.173

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@]3(CC(=O)N(c4cncc5sccc45)C3=O)C2)CC1

PET-UNK-df7eb4e6-4
0.173

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CC(=O)N(c4cncc5sccc45)C3=O)C2)CC1

PET-UNK-df7eb4e6-8
0.173

View
Cc1nc(CN2C(=O)C(=O)c3cc(Br)ccc32)cs1

LOR-NOR-c954e7ad-1
0.172

View
Cc1nnc(SCC(=O)NCc2ccc3c(c2)CCC(=O)N3)s1

MAR-TRE-fd17a9b8-40
0.171

View
O=C(Cn1cncn1)N1CC2(CCNCC2)c2ccc(Br)cc21

SHA-LIV-041af2c0-3
0.171

View
CNC(=O)CN1Cc2ccc(Cl)cc2[C@@]2(CCN(c3cncc4sccc34)C2=O)C1

PET-UNK-df7eb4e6-1
0.171

View
CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4sccc34)C2=O)C1

PET-UNK-df7eb4e6-5
0.171

View
O=C(O)c1nc(Cl)[nH]c1CCC1(C#CC2CCCC2)CCCCC1

WAR-XCH-b0339bbe-10
0.170

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

DAR-DIA-b80f1cd7-5
0.169

View
O=C(NCCCN1C(=O)NC2(CCCC2)C1=O)c1cncnc1

MAR-TRE-8190bb11-33
0.168

View
CN1CCN(C(=O)C2(c3c[nH]c4ncccc34)CCCCC2)CC1

NIC-BIO-174c9b04-3
0.168

View
N#CCN1C[C@]2(CC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-626a1084-1
0.168

View
C#CCN1CC2(CC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-626a1084-4
0.168

View
N#CCN1CC2(CC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-626a1084-3
0.168

View
C#CCN1C[C@]2(CC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-626a1084-2
0.168

View
O=C1N(c2cncc3ccccc23)CCC12CN(Cc1nncs1)Cc1ccc(Cl)cc12

PET-UNK-7e9559de-4
0.168

View
O=C1c2ccc(Cl)cc2[C@@]2(CC(=O)N(c3cncc4ccccc34)C2=O)CN1Cc1nnco1

12_-111-3e02a1cd-1
0.168

View
CNC(=O)CN1CC2(CCC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-4c71d490-7
0.168

View
O=C1N(c2cncc3ccccc23)CC[C@]12CN(Cc1nncs1)Cc1ccc(Cl)cc12

PET-UNK-7e9559de-1
0.168

View
O=C1N(c2cncc3ccccc23)CCC12CN(Cc1nncs1)Cc1ccc(Cl)cc12

MAT-POS-96396902-1
0.168

View
CNC(=O)CN1C[C@]2(CCC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-4c71d490-3
0.168

View
O=C1c2ccc(Cl)cc2[C@@]2(CC(=O)N(c3cncc4ccccc34)C2=O)CN1Cc1nnco1

PET-UNK-77d5678a-2
0.168

View
O=C1c2ccc(Cl)cc2C2(CC(=O)N(c3cncc4ccccc34)C2=O)CN1Cc1nnco1

PET-UNK-77d5678a-5
0.168

View
Cc1nc(CN2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)c[nH]1

EDJ-MED-0d144977-1
0.168

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(Cc2nccs2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-7
0.165

View
COC1(C(=O)Nc2cncc3ccccc23)CN(Cc2nccs2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-15
0.165

View
O=C1c2ccc(Cl)cc2[C@@]2(CCCN(c3cncc4ccccc34)C2=O)CN1Cc1nnco1

PET-UNK-aa57768f-4
0.165

View
O=C1c2ccc(Cl)cc2C2(CCCN(c3cncc4ccccc34)C2=O)CN1Cc1nnco1

PET-UNK-aa57768f-10
0.165

View
N#CCN1C[C@]2(CCCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-aa57768f-5
0.165

View
C#CCN1C[C@]2(CCCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-aa57768f-6
0.165

View
N#CCN1CC2(CCCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-aa57768f-11
0.165

View
C#CCN1CC2(CCCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-aa57768f-12
0.165

View
O=C(Cn1cnccc1=O)N1CC2(CCNCC2)c2ccc(Br)cc21

SHA-LIV-041af2c0-4
0.165

View
O=C1N(c2cccc(Cl)c2)CC2(CCCCC2)CN1c1cncc2ccccc12

DAR-DIA-5d6f1b43-12
0.165

View
O=C(NCc1nc(CN2C(=O)c3ccccc3C2=O)cs1)c1cncnc1

MAR-TRE-66ac689e-53
0.165

View
O=C(CC1(Oc2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-70e4c98a-1
0.165

View
O=C1N(c2cncc3ccccc23)C(=O)C2(CCCN2)N1Cc1cccc(Cl)c1

DAR-DIA-b80f1cd7-10
0.164

View
Cc1nc(CN2CCN(C(=O)CCl)CC2)c(CCCc2ccsc2)c(=O)[nH]1

MAK-UNK-e4a48a85-25
0.164

View
O=C1CC2(C(=O)Nc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-70dd90ef-3
0.164

View
O=C(Nc1cncc2ccccc12)C1(CNCc2c[nH]c(=O)o2)CCOc2ccc(Cl)cc21

EDJ-MED-f893e2a1-7
0.163

View
N#Cc1ncc(-c2ccsc2)[nH]1

MAK-UNK-7732b35b-18
0.163

View
O=C1c2ccc(Cl)cc2[C@@]2(CCN(c3cncc4ccccc34)C2=O)CN1Cc1ccno1

PET-UNK-37c7074c-1
0.163

View
O=C1c2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)CN1Cc1ccno1

PET-UNK-37c7074c-3
0.163

View
O=C1c2ccc(Cl)cc2[C@@]2(CCN(c3cncc4ccccc34)C2=O)CN1Cc1ccon1

PET-UNK-37c7074c-2
0.163

View
O=C1c2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)CN1Cc1ccon1

PET-UNK-37c7074c-4
0.163

View
CNC(=O)CN1CC2(CC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

MAT-POS-1bed62cf-2
0.163

View
CNC(=O)CN1C[C@@]2(CC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

LUO-POS-868e8996-7
0.163

View
CNC(=O)CN1C[C@]2(CC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

LUO-POS-868e8996-8
0.163

View
O=C1C[C@]2(CN(S(=O)(=O)CC3(Cl)CC3)Cc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

PET-UNK-94036022-5
0.163

View
O=C1CC2(CN(S(=O)(=O)CC3(Cl)CC3)Cc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

PET-UNK-94036022-12
0.163

View
O=C1N(c2cncc3ccccc23)C(=O)C2(CCCO2)N1Cc1cccc(Cl)c1

DAR-DIA-b80f1cd7-9
0.163

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

DAR-DIA-b80f1cd7-12
0.163

View
Cc1nnc(CN2CCCc3ccc(S(N)(=O)=O)cc32)s1

NAU-LAT-42d4957e-4
0.162

View
O=C(CC1(Cn2cnnn2)CCCCC1)Nc1cccnc1

MAR-TRE-f6f5f473-52
0.162

View
CCCOc1cc(Cl)cc(C2CC(=O)N(c3cncc4ccccc34)CC2c2c[nH]c(=O)[nH]c2=O)c1

DAR-DIA-f6ee7aeb-5
0.162

View
O=C1c2ccccc2C(=O)N1CCCOc1csc(CCl)n1

MAR-TRE-36bf7dba-25
0.162

View
O=C1c2ccc(Cl)cc2[C@@]2(CCN(c3cncc4ccccc34)C2=O)CN1Cc1nnco1

PET-UNK-aa57768f-1
0.162

View
O=C1c2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)CN1Cc1nnco1

PET-UNK-aa57768f-7
0.162

View
CNC(=O)CN1Cc2ccc(Cl)cc2[C@@]2(CCC(=O)N(c3cncc4ccccc34)C2=O)C1

PET-UNK-eeb64427-1
0.162

View
CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCC(=O)N(c3cncc4ccccc34)C2=O)C1

PET-UNK-eeb64427-4
0.162

View
CNC(=O)CN1C[C@@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)c(F)cc2C1=O

VLA-UNK-61877630-5
0.162

View
COC(=O)CN1C[C@]2(CC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

12_-111-3e02a1cd-2
0.162

View
COC(=O)CN1C[C@]2(CC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-77d5678a-3
0.162

View
COC(=O)CN1CC2(CC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-77d5678a-6
0.162

View
COC(=O)CN1CC2(CC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

JOH-MSK-4bb3d434-2
0.162

View
CNC(=O)CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)c(F)cc2C1=O

VLA-UNK-8e615992-2
0.162

View

Discussion:

Contributor: Matt Robinson, PostEra - Wed, 22 Jul 2020 01:37:25 +0000