Molecule Details

WAR-XCH-bdd24732-35 View Submission
C(#CC1(c2cc(CCc3cn[nH]c3)ccn2)CCCCC1)c1ccccn1
Molecular Properties
SMILES:
C(#CC1(c2cc(CCc3cn[nH]c3)ccn2)CCCCC1)c1ccccn1
MW: 356.473
Fraction sp3: 0.35
HBA: 3
HBD: 1
Rotatable Bonds: 4
TPSA: 54.46
cLogP: 4.2385
Covalent Warhead: ✗
Covalent Fragment: ✔️

triple bond

Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

WAR-XCH-79d12f6e-6

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O=C(CCl)N1CCN(Cc2ccc(Cl)s2)CC1

AAR-POS-0daf6b7e-2

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OCc1ccncc1CCc1ccnc(C2(C#Cc3ccccn3)CCCCC2)c1

WAR-XCH-bdd24732-21
0.628

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

WAR-XCH-79d12f6e-15
0.398

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Cn1ccc2cccc(C3(C#Cc4ccccn4)CCCCC3)c21

WAR-XCH-79d12f6e-16
0.362

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c1ccc2cc(Cc3cc(CCc4cn[nH]c4)ccn3)ccc2c1

WAR-XCH-bdd24732-33
0.355

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

WAR-XCH-e55cba98-12
0.352

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c1ccc2sc(-c3cc(CCc4cn[nH]c4)ccn3)nc2c1

WAR-XCH-bdd24732-34
0.344

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

WAR-XCH-e55cba98-2
0.343

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OCc1ccncc1-c1cc(CCc2cn[nH]c2)ccn1

MUS-SCH-c2f96c06-4
0.337

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OCc1ccncc1-c1cc(CCc2cn[nH]c2)ccn1

KRI-LIF-2e3dfaa5-1
0.337

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Cc1ccncc1NCc1ccncc1NC1(C#Cc2ccccn2)CCCCC1

WAR-XCH-bdd24732-45
0.333

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

WAR-XCH-b0339bbe-16
0.326

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

CHR-SOS-6c45c019-1
0.317

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

WAR-XCH-e55cba98-1
0.316

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O=C(Nc1ccccc1O)C1(C#Cc2ccccn2)CCCCC1

WAR-XCH-b0339bbe-17
0.316

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

CHR-SOS-b301fc01-1
0.313

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

WAR-XCH-e55cba98-13
0.311

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

CHR-SOS-6c45c019-4
0.310

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N#Cc1ccccc1CNC1(C#Cc2ccccn2)CCCCC1

WAR-XCH-b0339bbe-13
0.309

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

WAR-XCH-e55cba98-4
0.297

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

CHR-SOS-6c45c019-7
0.290

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

CHR-SOS-6c45c019-10
0.283

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

WAR-XCH-e55cba98-8
0.277

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

WAR-XCH-bdd24732-44
0.276

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

WAR-XCH-bdd24732-43
0.269

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

WAR-XCH-bdd24732-41
0.268

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

WAR-XCH-bdd24732-42
0.266

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[O-][S+](Cc1cn[nH]c1)Cc1cccc(Cl)c1

MIC-UNK-5ce21166-2
0.233

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O=C(Cc1cn[nH]c1)Nc1cccc(Cl)c1

MIC-UNK-66895286-2
0.226

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

CHR-SOS-54d5cf3e-6
0.222

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OCC1(c2ccccn2)CCCC1

AAR-POS-0daf6b7e-22
0.222

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

CHR-SOS-54d5cf3e-7
0.215

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c1ccc(OCC2(c3ccccn3)CCCC2)nc1

MAK-UNK-1bb0b7ee-1
0.213

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

CHR-SOS-b301fc01-7
0.213

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O=C(Nc1ccccc1)Nc1cnccc1C1(C#CC2CCCC2)CCCCC1

WAR-XCH-b0339bbe-9
0.211

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

CHR-SOS-54d5cf3e-8
0.209

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

CHR-SOS-54d5cf3e-5
0.205

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O=S1(=O)CC(OCC2(c3ccccn3)CCCC2)C1

MAK-UNK-1bb0b7ee-2
0.202

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OCc1ccncc1-c1cc(CCc2cn[nH]c2Cl)ccn1

MUS-SCH-c2f96c06-3
0.202

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O=C(CSc1ccccn1)N(c1cn[nH]c1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-13
0.200

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Cc1cc(F)cc(CCc2ccnc(Nc3cnccc3C)c2)c1

WAR-XCH-bdd24732-23
0.198

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O=C(CC1(Cc2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-59746812-5
0.198

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CC1C(OCC2(c3ccccn3)CCCC2)CCCN1Cc1ccccc1

MAK-UNK-1bb0b7ee-4
0.196

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Cc1ccnc2[nH]c(C3(C#CC4CCCCC4)CCCCC3)nc12

WAR-XCH-79d12f6e-14
0.196

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

MAR-TRE-3159af1a-41
0.196

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c1ccc(CN2CCOC(COCC3(c4ccccn4)CCCC3)C2)cc1

MAK-UNK-a7992eb3-24
0.195

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O=C(NCc1cccc(NC(=O)c2ccccn2)c1)c1cncnc1

MAR-TRE-92684b97-6
0.194

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

CHR-SOS-b301fc01-6
0.193

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Cc1ccncc1NC(=O)Cc1cc(N2CCCCC2)cc(C2(I)CC2)c1

DAR-DIA-0cde14eb-19
0.191

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

CHO-MSK-5891c1ff-12
0.189

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

EDJ-MED-28ec730d-5
0.189

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COc1cc(Cn2c(=O)n(Cc3ccccn3)c(=O)c3ncccc32)cc(OC)c1

MAR-TRE-d0525fbf-18
0.189

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COc1ccc(CCc2ccnc(C(=O)N3CCSCC3)c2)cc1

WAR-XCH-bdd24732-3
0.189

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Cc1ccnc2[nH]c(CC3(c4cccnc4)CCCCC3)nc12

WAR-XCH-b0339bbe-1
0.189

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CCc1cccc(NC(=O)Cn2c(=O)n(Cc3ccccn3)c(=O)c3ncccc32)c1

MAR-TRE-04c86cea-42
0.189

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CC(C)Oc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cn[nH]c2)c2cccnc2)cc1

ALP-UNI-fe744232-7
0.188

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

CHR-SOS-b301fc01-4
0.188

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

NJA-MAN-b8640440-21
0.187

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Cc1ccncc1NC(=O)Cc1cc(N2CCCCC2)cc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-29
0.186

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Cc1ccnc2[nH]c(C3(C#CC4CCC[N]C4)CCCCC3)nc12

WAR-XCH-bdd24732-10
0.186

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

CHR-SOS-6c45c019-13
0.186

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O=c1c2ncccc2n(Cc2ccc(F)cc2)c(=O)n1Cc1ccccn1

MAR-TRE-b77b7921-76
0.185

View
Cc1ccncc1NC(=O)Cc1cccc(-c2cn[nH]c2)c1

EDJ-MED-e58735b6-4
0.185

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OCc1ccncc1-c1cc(C2(c3ccccc3)CCCCC2)ccn1

WAR-XCH-79d12f6e-13
0.185

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COc1ccc(C2CC(C(F)=C(N)N)=NN2C(=O)c2ccccn2)cc1OC

JON-UNI-93996c9d-4
0.184

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CC(=O)NCCc1c[nH]c2c(C3(C#CC4CCCNC4)CCCCC3)cc(F)cc12

WAR-XCH-e55cba98-5
0.184

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

NJA-MAN-b8640440-23
0.183

View
COc1ccc(CCc2ccnc(-n3cnc4cc(C)c(C)cc43)c2)cc1

WAR-XCH-bdd24732-4
0.183

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COc1ccc(C2CC(C)=NN2C(=O)c2ccccn2)cc1OC

JON-UNI-93996c9d-12
0.183

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C=CC(=O)N(c1ccc(C2(C#N)CCCC2)nc1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-14
0.183

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c1ccc(CN2CCOC(COc3ccccn3)C2)cc1

MAK-UNK-a7992eb3-23
0.183

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CC(C)Oc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cn[nH]c2)c2cccnc2)cc1

WIL-UNI-de614146-5
0.181

View
Cc1ccncc1NC(=O)Cc1cc(N2CCCCC2)cc(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-17
0.181

View
Cc1cc2ncn(C3(c4cccnc4)CCCCC3)c2cc1C

WAR-XCH-79d12f6e-12
0.181

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NC(=O)Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21

MAR-TRE-d0525fbf-34
0.181

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C=CC(=O)N(c1ccc(C2(C#N)CCCC2)cn1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-13
0.180

View
CC(=O)NCCc1c[nH]c2c(C3(c4cccnc4)CCCCC3)cc(F)cc12

WAR-XCH-e55cba98-3
0.180

View
c1ccc(C2(COC3CCN(Cc4ccsc4)CC3)CCCC2)nc1

MAK-UNK-a7992eb3-17
0.180

View
CSc1nc(N)nc(SCc2ccccn2)c1C#N

MAR-TRE-a3327163-31
0.180

View
Cc1ccncc1NC(=O)CCc1ccccn1

BEN-DND-93268d01-4
0.180

View
O=C(CCc1cn[nH]c1)N1CCOC2(CCN(Cc3cncnc3)CC2)C1

MAR-TRE-dab8f6ea-2
0.179

View
N#Cc1cccc(CCc2ccnc(C3CCCN(C(=O)CCl)C3)c2)c1

WAR-XCH-bdd24732-19
0.179

View
O=C(NCc1cccc(-c2ccccn2)c1)c1cncnc1

MAR-TRE-9d18ae8c-46
0.179

View
Cc1ccncc1NC(=O)Cc1ccc2[nH]ncc2c1

VLA-UCB-00f2c2b3-2
0.179

View
Cc1ccnc(C)c1NC(=O)NCc1cccc(N2CCOCC2)c1

BAR-COM-0f94fc3d-33
0.179

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

CHR-SOS-6c45c019-14
0.179

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

CHR-SOS-54d5cf3e-2
0.179

View
O=c1c2ncccc2n(Cc2ccc(Cl)c(Cl)c2)c(=O)n1Cc1ccccn1

MAR-TRE-74c6519b-83
0.179

View
CCNc1ncc(C#N)cc1NCCc1ccc2cn[nH]c2c1

GAB-REV-df64cf17-6
0.179

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

CHR-SOS-59746812-6
0.178

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

ASH-UNK-40b46b30-4
0.178

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O=C(Nc1cccnc1)NC1(C#Cc2c[nH]cn2)CC1

MAT-POS-02ae579f-2
0.178

View
Cc1ccncc1NC(=O)NC1(Oc2ccccc2)CCCCC1

CHR-SOS-1f323c23-1
0.178

View
Cc1ccncc1NC(=O)Cc1cccc(C2(I)CC2)c1

DAR-DIA-0cde14eb-4
0.178

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

NJA-MAN-b8640440-16
0.178

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

CHR-SOS-b301fc01-3
0.178

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C(#CC1(c2nc(-c3cccnc3)nc3ccccc23)CCCCC1)C1CCCNC1

WAR-XCH-bdd24732-14
0.177

View
O=C(CC1(Cc2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-59746812-1
0.176

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

MAR-TRE-14ce9fd6-36
0.175

View
Cc1ccncc1NC(=O)Cc1cc(N2CCCCC2)cc(C2(C)CC2)c1

DAR-DIA-0cde14eb-16
0.175

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

CHR-SOS-54d5cf3e-4
0.175

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Discussion:

Contributor: Warren Thompson, XChem - Diamond Light Source - Thu, 02 Apr 2020 22:15:25 +0000