Molecule Details

WAR-XCH-b0339bbe-17 View Submission
O=C(Nc1ccccc1O)C1(C#Cc2ccccn2)CCCCC1
Molecular Properties
SMILES:
O=C(Nc1ccccc1O)C1(C#Cc2ccccn2)CCCCC1
MW: 320.392
Fraction sp3: 0.3
HBA: 3
HBD: 2
Rotatable Bonds: 2
TPSA: 62.22
cLogP: 3.7279
Covalent Warhead: ✗
Covalent Fragment: ✔️

catechol

triple bond

CC(=O)N1CCN(C(=O)CCl)CC1

AAR-POS-0daf6b7e-21

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CC(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1

VIR-GIT-7b3d3065-3

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O=C(CCl)Nc1cccnc1Cl

AAR-POS-0daf6b7e-20

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Cc1ccncc1NC(=O)NC1(C#Cc2ccccn2)CCCCC1

CHR-SOS-6c45c019-1
0.385

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O=C(CC1(C#Cc2ccccn2)CCCCC1)Nc1cccnc1

CHR-SOS-b301fc01-1
0.382

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Cc1ccncc1NC(=O)NC1(C#Cc2ccccn2)CCCC1

CHR-SOS-6c45c019-4
0.363

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O=C(CC1(NC2(C#Cc3ccccn3)CCCC2)CCCCC1)Nc1cccnc1

WAR-XCH-e55cba98-13
0.361

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Cc1ccncc1NC(=O)NC1(C#Cc2ccccn2)CCC1

CHR-SOS-6c45c019-7
0.356

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O=C(Nc1ccccc1)N(C1CCC(O)CC1)C1(C#Cc2ccccn2)CCCCC1

WAR-XCH-bdd24732-43
0.354

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N#Cc1ccc(NCC2(C#Cc3ccccn3)CCCCC2)nc1

WAR-XCH-b0339bbe-16
0.352

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N#Cc1ccccc1CNC1(C#Cc2ccccn2)CCCCC1

WAR-XCH-b0339bbe-13
0.348

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Cc1ccncc1NC(=O)NC1(C#Cc2ccccn2)CC1

CHR-SOS-6c45c019-10
0.348

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O=C(c1ccccc1)N(C1CCC(O)CC1)C1(C#Cc2ccccn2)CCCCC1

WAR-XCH-bdd24732-44
0.337

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O=C(NC1CCCCC1)N(C1CCC(O)CC1)C1(C#Cc2ccccn2)CCCCC1

WAR-XCH-bdd24732-42
0.337

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O=S(=O)(c1ccsc1)N1CCN(C2(C#Cc3ccccn3)CCCCC2)CC1

WAR-XCH-e55cba98-4
0.333

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NS(=O)(=O)c1cccc(C2(C#Cc3ccccn3)CCCC2)c1

WAR-XCH-e55cba98-12
0.333

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Cn1ccc2cccc(C3(C#Cc4ccccn4)CCCCC3)c21

WAR-XCH-79d12f6e-16
0.330

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Cc1ncc(C2(NC3(C#Cc4ccccn4)CCCC3)CCCCC2)s1

WAR-XCH-e55cba98-1
0.326

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C(#CC1(c2cc(CCc3cn[nH]c3)ccn2)CCCCC1)c1ccccn1

WAR-XCH-bdd24732-35
0.316

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OCc1ccncc1-c1cc(C2(C#Cc3ccccn3)CCCCC2)ccn1

WAR-XCH-79d12f6e-15
0.313

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O=S(=O)(c1ccsc1)N1CCN(C2(C#Cc3ccccn3)CCCC2)CC1

WAR-XCH-e55cba98-8
0.312

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OCc1ccncc1CCc1ccnc(C2(C#Cc3ccccn3)CCCCC2)c1

WAR-XCH-bdd24732-21
0.304

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Cc1ccncc1NCc1ccncc1NC1(C#Cc2ccccn2)CCCCC1

WAR-XCH-bdd24732-45
0.304

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O=S(=O)(c1cccc(F)c1)N(C1CCC(O)CC1)C1(C#Cc2ccccn2)CCCCC1

WAR-XCH-bdd24732-41
0.298

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CC(=O)NCCc1c[nH]c2c(C3(C#Cc4ccccn4)CCCC3)cc(F)cc12

WAR-XCH-e55cba98-2
0.290

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N#Cc1cccnc1SCC(=O)Nc1ccccc1O

MAR-TRE-1c920f6f-3
0.281

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O=C(CCl)N1CCN(C(=O)Nc2ccccc2O)CC1

SWA-SYN-d2e6fa14-1
0.268

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O=C(CCl)N1CCN(C(=O)Nc2ccccc2O)CC1

SWA-SYN-6423ea73-1
0.268

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O=C(Nc1ccccc1O)C1CCN(C(=O)CCl)CC1

AAR-POS-0daf6b7e-6
0.256

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O=C(Nc1ccccc1O)C1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-15
0.256

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O=C(Nc1ccccc1O)C1CC2CC1CN2C(=O)CCl

MAK-UNK-3f402c2b-19
0.256

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O=C(CC1(C#Cc2cccnn2)CCCCC1)Nc1cccnc1

CHR-SOS-b301fc01-6
0.255

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O=C(Cn1cccn1)N1CCN(C(=O)Nc2ccccc2O)CC1

SWA-SYN-6423ea73-3
0.253

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O=C(Cn1cccn1)N1CCN(C(=O)Nc2ccccc2O)CC1

SWA-SYN-d2e6fa14-3
0.253

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O=C(CC1(C#Cc2ccncn2)CCCCC1)Nc1cccnc1

CHR-SOS-b301fc01-7
0.253

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N#Cc1c(NC(=O)CSc2ccccn2)sc2c1CCCCC2

MAR-TRE-14ce9fd6-36
0.245

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OCC1(c2ccccn2)CCCC1

AAR-POS-0daf6b7e-22
0.243

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O=C(CC1(C#Cc2c[nH]cn2)CCCCC1)Nc1cccnc1

CHR-SOS-54d5cf3e-6
0.238

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Cn1cnc(C#CC2(CC(=O)Nc3cccnc3)CCCCC2)c1

CHR-SOS-b301fc01-4
0.235

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Cc1cc(C#CC2(CC(=O)Nc3cccnc3)CCCCC2)n[nH]1

CHR-SOS-54d5cf3e-8
0.235

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O=C(Cc1c[nH]c2ncccc12)NCC1(C(=O)O)CCCCC1

MAR-TRE-3159af1a-41
0.235

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Cc1ccncc1NC(=O)C1(C#N)CCOC1

MAT-POS-590ac91e-27
0.233

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Cc1ccncc1NC(=O)NC1(C#Cc2cn(C)cn2)CCCCC1

CHR-SOS-6c45c019-13
0.233

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Nc1nccc(C#CC2(CC(=O)Nc3cccnc3)CCCCC2)n1

CHR-SOS-54d5cf3e-5
0.231

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O=C(CC1(C#Cc2cc[nH]n2)CCCCC1)Nc1cccnc1

CHR-SOS-54d5cf3e-7
0.230

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O=C(CC1(C#Cc2cccnc2)CCCCC1)Nc1cccnc1

CHR-SOS-b301fc01-2
0.229

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O=C(Nc1ccccc1O)C1CCN(N2Cc3ccccc3C(c3ccccc3)C2)CC1

JAR-IMP-ed466bb3-17
0.229

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O=C(Nc1ccccc1Oc1ccccn1)C1CCN(C(=O)CCl)CC1

MAK-UNK-a7992eb3-8
0.228

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Cc1ccncc1NC(=O)NC1(C#Cc2cccnc2)CCCCC1

CHR-SOS-6c45c019-2
0.228

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O=C(CC1CCCCC1)Nc1cccnc1F

SID-ELM-8b394441-2
0.227

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O=C(CC1(Cc2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-59746812-5
0.226

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Cc1ncccc1NC(=O)C[C@]1(C(=O)Nc2cccnc2C)CCNC1

MAR-TRE-7f7bb9f0-95
0.223

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O=C(Nc1ccccc1OCC1(c2ccccn2)CCCC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-a7992eb3-9
0.220

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NC1(C(=O)Nc2ccc(N3CCNC(=O)C3)nc2)CCCCC1

MAR-TRE-b77b7921-30
0.220

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CC1(CC(=O)Nc2cccnc2)CCCCC1

MED-UNK-e6e8ef8a-6
0.218

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O=C(Nc1cccnc1SCc1ccccn1)[C@@H]1CCCO1

MAR-TRE-d0525fbf-78
0.218

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O=C(Nc1cccnc1)C1(n2cnnn2)CCCCC1

MAR-TRE-04c86cea-86
0.217

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c1ccc(OCC2(c3ccccn3)CCCC2)nc1

MAK-UNK-1bb0b7ee-1
0.217

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O=C(CCl)N1CCN(c2ccccn2)CC1

SAD-SAT-5b1897b2-3
0.217

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Cc1ccncc1NC(=O)C1(CCNS(C)(=O)=O)CCCCC1

ASH-UNK-40b46b30-11
0.216

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O=C(CSc1ccccn1)N(C1CCCCC1)C1CCS(=O)(=O)C1

NJA-MAN-b9fb953f-4
0.214

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1(O)CCC1

NJA-MAN-b8640440-16
0.214

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O=C(CC1(C#Cc2ccncc2)CCCCC1)Nc1cccnc1

CHR-SOS-b301fc01-3
0.214

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1CCN1

NJA-MAN-b8640440-48
0.214

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O=C(CC1(C#CC2CCCN2)CCCCC1)Nc1cccnc1

CHR-SOS-54d5cf3e-2
0.214

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Cc1ccncc1NC(=O)NC1(C#Cc2cn(C)cn2)CCCC1

CHR-SOS-6c45c019-14
0.214

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Cc1ccccc1Nc1nc(-c2ccccn2)cs1

MAT-POS-b5746674-49
0.213

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O=C(CCl)N1CCN(S(=O)(=O)Nc2ccccc2O)CC1

SWA-SYN-6423ea73-2
0.213

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O=C(CCl)N1CCN(S(=O)(=O)Nc2ccccc2O)CC1

SWA-SYN-d2e6fa14-2
0.213

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O=C(CC1CCCCC1)Nc1cccnc1Cl

SID-ELM-8b394441-4
0.213

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

MAR-TRE-2fd8122f-32
0.212

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O=C(Cc1ccccc1)Nc1cccnc1Cl

MAK-UNK-a7b37c5e-3
0.212

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COCc1cc(C)nc(SCC(=O)Nc2ccccc2O)c1C#N

MAR-TRE-a3327163-18
0.212

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1O

ALP-POS-95b75b4d-6
0.211

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Cc1ccc(CN2CCC(C(=O)Nc3nnc(-c4ccccn4)o3)CC2)cc1

DRA-CSI-0a78d9ba-13
0.211

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O=C(Nc1ccccc1O)C1CCN(C(=O)CCC(=O)N2Cc3ccccc3C(c3ccccc3)C2)CC1

JAR-IMP-ed466bb3-12
0.211

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O=C(CC1(C#Cc2ccnnc2)CCCCC1)Nc1cccnc1

CHR-SOS-b301fc01-5
0.210

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CC1(N(C(=O)CSc2ccccn2)C2CCS(=O)(=O)C2)COC1

NJA-MAN-b8640440-19
0.210

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O=C(CC1(C#CC2CCCCN2)CCCCC1)Nc1cccnc1

CHR-SOS-54d5cf3e-4
0.210

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O=C(Cc1ccccc1)Nc1c[nH]c2nccc(NC(=O)C3CCCCC3)c12

DAR-DIA-03336633-14
0.210

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CCNCC1(C(=O)Nc2cccnc2)CCCCC1

PET-SGC-1fc12be1-1
0.209

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N#Cc1ccc(NC(=O)CSc2ccccn2)cc1

MAR-TRE-1c920f6f-75
0.209

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O=C(CC1(Oc2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-70e4c98a-1
0.208

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O=C(CSc1ccccn1)N(CC1COC1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-18
0.208

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Cc1ccncc1NC(=O)NC1(C#Cc2cccnc2)CCCC1

CHR-SOS-6c45c019-5
0.208

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CC(=O)N[C@H](C(=O)NCC#CBr)[C@H](C)OCC1(c2ccccn2)CCCC1

MAK-UNK-1bb0b7ee-3
0.208

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Cc1ccncc1NC(=O)CCc1ccccn1

BEN-DND-93268d01-4
0.207

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N#Cc1cccnc1SCC(=O)Nc1ccccc1F

MAR-TRE-1c920f6f-74
0.206

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O=C(CSc1ccccn1)N(C1COC1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-5
0.206

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1(O)CC1

NJA-MAN-b8640440-6
0.206

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O=C(CSc1ccccn1)N(C1CCCC1)C1CCS(=O)(=O)C1

NJA-MAN-b9fb953f-6
0.206

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Cc1ccncc1NC(=O)NC1(C#Cc2cncnc2)CCCCC1

CHR-SOS-6c45c019-3
0.206

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Cc1ccncc1NC(=O)NC1(C#Cc2cn(C)cn2)CCC1

CHR-SOS-6c45c019-15
0.206

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N#CC1(c2cccc(CC(=O)Nc3cncc4c3CCCC4)c2)CC1

DAR-DIA-0cde14eb-45
0.206

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O=C(CC1(Cc2cccnc2)CCCCC1)Nc1cccnc1

CHR-SOS-59746812-6
0.204

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O=C(Nc1cnccc1O)[C@H]1SCCc2sccc21

MAR-TRE-f6f5f473-51
0.204

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NS(=O)(=O)c1ccc(OC2(CC(=O)Nc3cccnc3)CCCCC2)cc1

CHR-SOS-70e4c98a-2
0.204

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O=C(CSc1ccccn1)N(c1cccs1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-7
0.204

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Oc1ccccn1

AAR-POS-0daf6b7e-37
0.203

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O=C(CCl)Nc1cccnc1Cl

AAR-POS-0daf6b7e-20
0.203

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CC(=O)N1CCN(C(=O)Cc2ccccn2)CC1

JON-UIO-066ce08b-3
0.202

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N#Cc1ccccc1NC(=O)Cc1cccnc1

ANT-DIA-3c79be55-2
0.202

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O=C(Cc1ccccn1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-6
0.202

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Discussion:

Contributor: Warren Thompson, XChem - Diamond Light Source - Thu, 02 Apr 2020 21:43:01 +0000