Molecule Details

SEL-UNI-8426c22c-3 View Submission
CC(=O)N(C(=O)NC1CC1)C1=CNCC=C1C
Molecular Properties
SMILES:
CC(=O)N(C(=O)NC1CC1)C1=CNCC=C1C
MW: 235.287
Fraction sp3: 0.5
HBA: 3
HBD: 2
Rotatable Bonds: 2
TPSA: 61.44
cLogP: 1.0978
Covalent Warhead: ✗
Covalent Fragment: ✔️

Filter93_acetyl_urea

Cc1ccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)cc1

AAR-POS-0daf6b7e-7

View
Cc1cc(CN(C)C(=O)NC2CC2)no1

AAR-POS-d2a4d1df-9

View
COc1ccc(N2CCN(C(=O)CCl)CC2)cc1

AAR-POS-0daf6b7e-18

View
O=C(CCl)Nc1cccnc1Cl

AAR-POS-0daf6b7e-20

View
CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

View

CC(=O)N(C(=O)c1cccnc1Cl)C1=CNCC=C1C

SEL-UNI-8426c22c-2
0.414

View
CC(=O)N(C(=O)N(c1ccc(C)cc1)C1C=CS(=O)(=O)C1)C1=CNCC=C1C

SEL-UNI-8426c22c-1
0.403

View
CC(=O)N(C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(C)c2)CC1)C1=CNCC=C1C

SEL-UNI-c5c112eb-2
0.354

View
CC(=O)c1ccc(C)c(S(=O)(=O)N2CCN(C(=O)N(C(C)=O)C3=CNCC=C3C)CC2)c1

SEL-UNI-c5c112eb-1
0.349

View
Cc1cc(CN(C)C(=O)NC2CC2)no1

AAR-POS-d2a4d1df-9
0.290

View
CC(=O)CN(Cc1noc(C)c1C)C(=O)NC1CC1

SAD-SAT-cefd50cc-2
0.274

View
O=C(Cc1ccccc1)N(C(=O)NC1CC1)c1cccnc1

MIC-SGC-657978c3-7
0.253

View
O=C(NC1CC1)N(C(=O)c1ccccc1)c1cccnc1

MIC-SGC-657978c3-8
0.250

View
Cc1cc(CN(C(=O)NC2CC2)C(=O)C(C)c2cccc(Cl)c2)no1

TRY-UNI-9f475305-8
0.220

View
CS(=O)(=O)NC1CCC(NC(=O)c2cncnc2)CC1

MAR-TRE-c317dd82-88
0.216

View
CC(C)(NC(=O)c1cncnc1)C(=O)NC1CCC(O)CC1

MAR-TRE-c317dd82-82
0.215

View
CC(Cl)C(=O)NC1CC1

MAK-UNK-f983951f-9
0.214

View
CC(=O)Nc1ccc(-n2cnc(C(=O)NC3CCC(C)CC3)c2)nc1

MAR-TRE-b77b7921-95
0.213

View
Cc1ccc(S(=O)(=O)N2CCC(NC(=O)N(C)Cc3cc(C)on3)CC2)cc1

SIM-SYN-3099a863-1
0.213

View
Cc1cc(COC2CCC(NC(=O)c3cncnc3)CC2)on1

MAR-TRE-e82e6c98-78
0.209

View
CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cncnc3)CC2)cc1

MAR-TRE-a9136c7b-64
0.209

View
Cc1cc(CN(C(=O)Cc2cccc(Cl)c2)C(=O)NC2CC2)no1

TRY-UNI-9f475305-7
0.209

View
CC(=O)Nc1ccc(-n2cnc(C(=O)NC3CCCCC3)c2)nc1

MAR-TRE-b77b7921-35
0.207

View
Cc1c(N)cncc1NC(=O)NC1CCCCC1

TRY-UNI-714a760b-7
0.205

View
O=C(NC1CC1)N(Cc1cccnc1)C(=O)c1ccccc1

MIC-SGC-657978c3-2
0.205

View
O=C(Cc1ccccc1)N(Cc1cccnc1)C(=O)NC1CC1

MIC-SGC-657978c3-1
0.202

View
Cc1cc(CN(C(=O)Cc2cccc(C#N)c2)C(=O)NC2CC2)no1

TRY-UNI-9f475305-6
0.200

View
CC(CO)(NC1CC1)C(=O)Cc1cncnc1

MAK-UNK-748f8b7a-2
0.200

View
CC[C@H](C(=O)NC1CCCCC1)N(c1ccc(C)cc1)[C@]1(O)CCCNC1

CLI-TLC-6e8ddb09-1
0.198

View
Cc1csc(C(NC(=O)c2cncnc2)C2CCNCC2)n1

MAR-TRE-c317dd82-71
0.198

View
CC(=O)Nc1cnccc1NCC(=O)C(=O)NC1CCCCC1

MAK-UNK-f2409524-20
0.198

View
O=C(CCl)NC1CC1

MAK-UNK-f983951f-25
0.196

View
CC1C(O)CCCN1C(c1ccccc1)c1cc(CN(C)C(=O)NC2CC2)no1

IFT-SAT-023cfffe-4
0.196

View
CN(C)C(=O)CC1CCCCC1NC(=O)c1cncnc1

MAR-TRE-92684b97-39
0.195

View
Cc1cc(C)nc(NC2CCN(C(=O)CCl)CC2)n1

GIA-UNK-a79af1bc-1
0.195

View
O=C(Cc1cncnc1)NC1CCNCC1

MAK-UNK-748f8b7a-15
0.194

View
Cc1ccc(CCNC(=O)NCC(=O)NC2CCCCC2)cn1

AAR-UNI-c25c2f1e-96
0.193

View
CN(Cc1cc(CCNC(=O)c2ccccc2F)ccn1)C(=O)NC1CC1

ASH-UNK-40b46b30-4
0.192

View
Cc1cc(CN(CCCN(C)CN2CCCc3ccc(S(N)(=O)=O)cc32)C(=O)NC2CC2)no1

DAR-DIA-37454fd7-1
0.191

View
Cc1cc(CN(CC(=O)c2cc(F)cc3c2N=C(S(N)(=O)=O)C3)C(=O)NC2CC2)no1

FRA-DIA-3f9ae552-2
0.190

View
CC(Cl)C(=O)NC(=O)NC1CC1

MAK-UNK-f983951f-19
0.190

View
COC(=O)c1ccc(C(c2cc(C)on2)N(C)C(=O)NC2CC2)c(NS(C)(=O)=O)c1

RAF-SAT-b3ff87a1-2
0.190

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

WAR-XCH-bdd24732-29
0.189

View
CC[C@H](C(=O)NC1CCCCC1)N(c1ccc(C)cc1)c1nnn[nH]1

CLI-TLC-0b41e95c-1
0.189

View
Cc1cc(CN(CC(=O)N2CCN(C)c3ccc(S(N)(=O)=O)cc32)C(=O)NC2CC2)no1

FRA-DIA-3f9ae552-1
0.189

View
CC[C@H](C(=O)NC1CCCCC1)N(c1ccc(C)cc1)[C@]1(C)NCC[C@H]1O

CLI-TLC-0925f3e9-1
0.187

View
Cc1cc(CN(CC2C(O)CCCN2Cc2ccccc2)C(=O)NC2CC2)no1

IFT-SAT-023cfffe-2
0.186

View
CC(=O)CNCC1(CC2=CCNC=C2NC(N)=O)CS1

JAL-FNM-d23a1651-1
0.186

View
CNS(=O)(=O)c1ccc(C(C)NC(=O)C(=O)NC2CCC(NS(C)(=O)=O)CC2)cc1

VIJ-CYC-1a381570-8
0.186

View
CCN(C)C(=O)CC1CCCCC1NC(=O)c1cncnc1

MAR-TRE-92684b97-62
0.186

View
CN(C(=O)NC1CC1)c1ncc2ccc(NC(=O)c3ccccc3)cc2n1

NIC-UNI-80385019-1
0.186

View
CC(=O)N1CCC(NC(=O)Nc2cnccc2C)CC1

NAU-LAT-3f5f3993-2
0.185

View
Cc1cc(CN(CC(=O)c2cc(C#N)cc3c2N=C(S(N)(=O)=O)C3)C(=O)NC2CC2)no1

FRA-DIA-3f9ae552-3
0.185

View
Cc1nnc2c(=O)n(CC(=O)NC3CC3)c3cccnc3n12

MAR-TRE-67513f76-94
0.185

View
CC(=O)N(CC(=O)O)c1cncnc1

MAR-TRE-85681e92-77
0.185

View
Cc1cc(CN(C(=O)NC2CC2)C2(C)C(O)CCCN2Cc2ccccc2)no1

IFT-SAT-023cfffe-5
0.184

View
CNC(=O)N1C=C(CO)C(NCC(=O)NC2CCCC2)=CC1

JON-UNI-2a110085-6
0.184

View
CN(CCCNC(=O)NC1CCCCC1)Cc1cncnc1

MAK-UNK-f2409524-3
0.184

View
CC(=O)Nc1ccc(CN2CCC(NC(=O)c3cncnc3)CC2)cc1

MAR-TRE-a9136c7b-89
0.184

View
N#CCC(=O)NC1CC1

SAD-SAT-edc8a235-5
0.183

View
O=NN(CCCl)C(=O)NC1C(O)CCCC1O

MAR-UCB-195bc32d-1
0.183

View
CCOC(=O)CN(C(C)=O)c1cncnc1

MAR-TRE-85681e92-55
0.183

View
COCC(=O)N1CCC(NC(=O)c2cncnc2)CC1

MAR-TRE-e82e6c98-65
0.183

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CC1)c1cccnc1

LON-WEI-adc59df6-44
0.183

View
CN(Cc1cc(CC2C(O)CCCN2Cc2ccccc2)on1)C(=O)NC1CC1

IFT-SAT-023cfffe-1
0.183

View
CN(C)C(NC(=O)Cc1cncnc1)C1CCC1

MAK-UNK-748f8b7a-3
0.182

View
CN(C)C(=O)NCCc1ccc(NC(=O)c2cncnc2)cc1

MAR-TRE-8190bb11-69
0.181

View
Cc1cc(C)nc(NC2CC3CC2CN3C(=O)CCl)n1

MAK-UNK-ec98eaf6-43
0.181

View
O=C(CC(=O)N1CCOCC1)NC1CCCCC1

GIA-UNK-3f36037a-1
0.181

View
O=C(CCl)CNC(=O)CC(=O)NC1CCCCC1

GIA-UNK-3f36037a-3
0.181

View
CC(=O)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-14
0.181

View
Cc1cc(CN(CCCCN2CCCc3ccc(S(N)(=O)=O)cc32)C(=O)NC2CC2)no1

PET-SGC-210d4c30-1
0.180

View
Cc1ccncc1NC(=O)NC1CCCCC1

ALE-HEI-f28a35b5-7
0.179

View
Cc1cc(CN(C)C(=O)NC2CC2N)no1

RAF-SAT-b3ff87a1-1
0.179

View
CC/C(=C\C=O)C(NC(=O)NC1CC1)C(=O)NC(C)=O

JAL-FNM-6aee6781-1
0.179

View
Cc1ccncc1NC(=O)NC1CCCCC1

TRY-UNI-714a760b-11
0.179

View
Cc1nnc2c(=O)n(CC(=O)NC3CCCC3)c3cccnc3n12

MAR-TRE-74c6519b-71
0.179

View
Cc1ccc(Cn2c(=O)c(=O)n(CC(=O)NC3CC3)c3cccnc32)cc1

MAR-TRE-74c6519b-75
0.179

View
Cc1cc(CNC2CC2)cc(S(=O)(=O)NC(=O)c2cncnc2)c1C

MAR-TRE-92684b97-33
0.178

View
Cc1noc(C)c1S(=O)(=O)N1CCC(NC(=O)c2cncnc2)CC1

MAR-TRE-be9ff7d2-8
0.178

View
CC(=O)NC1CCC(C2Cc3c(ccc(O)c3O)C(CN)O2)CC1

MAK-UNK-c7aa8293-15
0.178

View
O=C(CCl)NC1CCCCC1

SAD-SAT-edc8a235-1
0.177

View
O=C(CCl)NC(=O)NC1CC1

MAK-UNK-f983951f-24
0.177

View
Cc1cc2c(=O)n(CC(=O)NC3CCCC3)c3cccnc3n2n1

MAR-TRE-74c6519b-3
0.177

View
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)C[C@H]2C(=O)NC2CCCCC2)cc1

DAN-MCD-881986d8-1
0.177

View
Cc1cccc(NC(=O)CN(CC(=O)Nc2cccc(C)c2C)C(=O)C2CCN(C(=O)CCl)CC2)c1C

SAD-SAT-29425be4-5
0.176

View
O=C(Nc1cccc(CNC(=O)c2cncnc2)c1)NC1CC1

MAR-TRE-799db12b-51
0.176

View
CC(=O)Nc1nc2nc(C)cc(O)n2n1

MAR-TRE-f5c2d31c-98
0.176

View
Cc1cc(CN(C(=O)NC2CC2)C2CCC(CN3CCCc4ccc(S(N)(=O)=O)cc43)CC2)no1

DAR-DIA-37454fd7-2
0.175

View
Cc1nnc2c(=O)n(CC(=O)NC3CCCCC3)c3cccnc3n12

MAR-TRE-b77b7921-93
0.175

View
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC1CC1)c1cccnc1

NIM-NMI-8bb27a2b-3
0.175

View
CC(=O)NCCc1c2cc(F)cc(C(CN(Cc3cc(C)on3)C(=O)NC3CC3)c3nnc(C)s3)c2[nH]c1

FRA-DIA-8640f307-1
0.175

View
CC(=O)Nc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-7
0.175

View
CC(NC(=O)c1cncnc1)(C(=O)O)c1ccc(S(C)(=O)=O)cc1

MAR-TRE-66ac689e-14
0.175

View
Cc1ccc(S(=O)(=O)NC2CCN(C(=O)CCl)CC2)cc1

WAR-XCH-79d12f6e-4
0.175

View
CC(=O)NC1CCC(N(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1

MIC-UNK-cdc2493e-9
0.175

View
CC(=O)NC1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-14
0.174

View
Cc1ccc(S(=O)(=O)N2CCC(NC(=O)Nc3cccnc3)CC2)cc1

MAK-UNK-009ebe36-3
0.174

View
COCCn1cc(CC(=O)NC2CCCC2)c2cccnc21

MAR-TRE-3159af1a-73
0.174

View
C[C@@H](CNC(=O)NCc1ccccc1NC(=O)NC1CC1)c1ccccc1

AAR-UNI-c25c2f1e-38
0.174

View
O=C1NC(=O)C2(CCC(NC(=O)c3cncnc3)CC2)N1

MAR-TRE-c317dd82-8
0.173

View
CC(=O)N(C)C1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-15
0.172

View
CN(C)S(=O)(=O)NC(CNC(=O)c1cncnc1)C1CCCC1

MAR-TRE-4f781e27-77
0.172

View
CC(=O)NCCc1c2cc(Cl)cc(C(CN(Cc3cc(C)on3)C(=O)NC3CC3)c3nnc(C)s3)c2[nH]c1

FRA-DIA-8640f307-3
0.172

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

MAR-LAB-efb042c5-2
0.172

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Discussion:

Contributor: Selena and Mark, University of Leeds - Thu, 26 Mar 2020 18:50:18 +0000