Molecule Details

WAR-XCH-bdd24732-30 View Submission
O=C(Nc1ccccc1)N(c1cc2c(s1)CCCC2)C1CCC(O)CC1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nc1ccccc1)N(c1cc2c(s1)CCCC2)C1CCC(O)CC1
MW: 370.518
Fraction sp3: 0.48
HBA: 3
HBD: 2
Rotatable Bonds: 3
TPSA: 52.57
cLogP: 4.9689
Covalent Warhead: ✗
Covalent Fragment: ✔️

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

WAR-XCH-bdd24732-29
0.603

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O=C(Cc1cccnc1)N(c1cc2c(s1)CCCC2)C1CCC(O)CC1

WAR-XCH-bdd24732-28
0.529

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O=C(CCl)N1CCC(C(=O)N(c2cc3c(s2)CCCC3)C2CCC(O)CC2)CC1

WAR-XCH-bdd24732-27
0.494

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O=C(CCl)N1CCC(N(c2cc3c(s2)CCCC3)C2CCC(O)CC2)CC1

WAR-XCH-bdd24732-32
0.437

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O=S(=O)(c1ccc(Cl)s1)N(c1cc2c(s1)CCCC2)C1CCC(O)CC1

WAR-XCH-bdd24732-31
0.420

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

WAR-XCH-bdd24732-43
0.327

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O=C(CCl)Nc1cccc(-c2cc3c(s2)CCCC3)c1

WAR-XCH-bdd24732-24
0.322

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O=C(CCl)NNC(=O)c1cc2c(s1)CCCC2

AAR-POS-d2a4d1df-26
0.286

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O=C(c1ccccc1)N(c1cccc2ccccc12)C1CCC(O)CC1

WAR-XCH-72a8c209-4
0.283

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O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-86
0.282

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O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-15
0.282

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CC(C(=O)N(C(=O)C(C)c1ccccc1)C1CCC(O)CC1)c1ccccc1

WAR-XCH-bdd24732-1
0.280

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C=CC(=O)N(c1cc2c(s1)CCCC2)C(C(=O)Nc1c(C)cccc1CO)c1cccnc1

DAR-DIA-2b784ede-46
0.280

View
Cc1ccccc1NC(=O)NCC(=O)NCc1cc2c(s1)CCCC2

AAR-UNI-c25c2f1e-42
0.277

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O=C(Nc1ccccc1)C1CCN(C(=O)CB(O)O)CC1

JAG-SYN-9c2cd0bd-8
0.276

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O=C(Nc1ccccc1)NN(C(=O)CCl)c1ccccc1

TAT-ENA-80bfd3e5-23
0.274

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O=C(CN(C(=O)Nc1ccccc1)c1cccnc1)NC1CC1

SIM-SYN-a98e6a07-2
0.274

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O=C(Cc1cccnc1)N(C1CCC(O)CC1)C1(c2ccccc2)CCCCC1

WAR-XCH-b0339bbe-21
0.272

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O=C(c1ccccc1)N(C1CCC(O)CC1)S(=O)(=O)c1ccc(Cl)cc1

WAR-XCH-72a8c209-7
0.272

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Cc1cc(NC2CCCC2)cc(C(=O)Nc2ccccc2)c1

CAS-DEP-167c18e3-2
0.272

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O=C(Nc1ccccc1)N(Cc1ccccc1)c1cccnc1

WIL-UNI-5578df48-8
0.270

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O=C(Nc1ccccc1)C1CCc2sccc2C1

JAG-SYN-9c2cd0bd-5
0.267

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O=C(Nc1ccccc1)N1CCc2sccc2C1

JAG-SYN-9c2cd0bd-6
0.267

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NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1

AAR-POS-0daf6b7e-32
0.265

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O=C(Nc1cccnc1)N(c1cccc2cc[nH]c12)C1CCC(O)CC1

DUN-NEW-f8ce3686-16
0.265

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O=C(CCl)Nc1ccccc1

SAD-SAT-6b5a89f0-8
0.264

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Cn1ccc2cccc(N(C(=O)Nc3cccnc3)C3CCC(O)CC3)c21

DUN-NEW-f8ce3686-17
0.262

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O=C(Nc1ccccc1)c1ccccc1

CHR-SOS-7098f804-9
0.260

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O=C(Nc1ccccc1)c1cccc(Cl)c1

CHR-SOS-7098f804-8
0.259

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CC(=O)N(C(=O)Nc1ccccc1)c1cccnc1

DAR-DIA-fc970077-9
0.259

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O=C(c1ccccc1)N(C1CCC(O)CC1)S(=O)(=O)c1ccccc1F

WAR-XCH-bdd24732-40
0.258

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O=C(Nc1ccccc1)C1CCN(CCCl)CC1

JAG-SYN-9c2cd0bd-9
0.256

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O=C(Nc1ccccc1)C1CCN(CB(O)O)CC1

JAG-SYN-9c2cd0bd-14
0.256

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CS(=O)(=O)NCN(C(=O)Nc1ccccc1)c1ccccc1

DRE-WAB-9b73098a-1
0.253

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O=C(CNC(=O)c1cncnc1)Nc1ccccc1

MAR-TRE-4f781e27-49
0.253

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COc1ccc(N(C(=O)C(C)c2ccccc2)C2CCC(O)CC2)cc1

WAR-XCH-bdd24732-2
0.253

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CNS(=O)(=O)c1cncc(NC(=O)N(c2ccccc2)C2CCCCC2)c1

BEN-BAS-2a7c309d-1
0.252

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CN(CCc1ccccc1)C(=O)CCNC(=O)Nc1ccccc1

AAR-UNI-c25c2f1e-100
0.250

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CC(=O)/C=C/CN1CCC(C(=O)Nc2ccccc2)CC1

BEN-DND-031a96cc-5
0.250

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O=C(CCl)N1CCN(Cc2ccncc2Nc2cc3c(s2)CCCC3)CC1

WAR-XCH-bdd24732-26
0.248

View
O=C(NCc1cccc(NC(=O)c2ccccc2)c1)Nc1ccccc1

AAR-UNI-c25c2f1e-82
0.247

View
O=C(Nc1ccccc1)C1CCN(C(=O)C2CO2)CC1

JAG-SYN-9c2cd0bd-7
0.247

View
O=C(Nc1ccccc1)c1ccc2[nH]ccc2c1

NAU-LAT-64f4b287-8
0.247

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CN1CCN(C(=O)Nc2ccccc2)CC1

AAR-POS-0daf6b7e-44
0.247

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O=C(Nc1ccccc1)N(c1ccccc1)c1cccnc1

WIL-UNI-5578df48-6
0.244

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N[C@@H]1CCC[C@H](C(=O)NC[C@@H]2C[C@H]2C(=O)N(C(=O)Nc2ccccc2)c2cccnc2)C1

MED-UNK-40f14d64-1
0.243

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N[C@@H]1CCC[C@H](C(=O)NC[C@@H]2C[C@H]2C(=O)N(C(=O)Nc2ccccc2)c2cccnc2)[C@@H]1O

MED-UNK-55e26634-1
0.243

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C#CC(=O)N1CCC(C(=O)Nc2ccccc2)CC1

JAG-SYN-9c2cd0bd-4
0.241

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O=C(CC(=O)Nc1ccncc1)Nc1ccccc1

GIA-UNK-3f36037a-7
0.241

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Cc1cnc2c(c1)N(C(=O)Nc1ccccc1)N(C(=O)NC1CC1)C2

ASH-UNK-40b46b30-12
0.240

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Cc1ccc(S(=O)(=O)N(Cc2ccccc2C)C2CCC(O)CC2)c(C)c1

WAR-XCH-bdd24732-47
0.240

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C[C@]1(CNC(=O)[C@H]2CCC[C@@H](N)C2)C[C@H]1C(=O)N(C(=O)Nc1ccccc1)c1cccnc1

MED-UNK-cd1acb4a-1
0.239

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C=CC(=O)N1CCC(C(=O)Nc2ccccc2)CC1

JAG-SYN-9c2cd0bd-3
0.239

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O=C(CN1CCNCC1)Nc1ccccc1

WIL-LEE-23e8b574-6
0.238

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N#Cc1ccccc1CN(C1CCC(O)CC1)C1CCN(C(=O)C(N)=O)CC1

WAR-XCH-72a8c209-11
0.238

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N#Cc1ccccc1CN(C1CCC(O)CC1)C1CCN(C(=O)CCl)CC1

WAR-XCH-72a8c209-6
0.238

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O=C(Nc1cccnc1)N(c1ccccc1)N1CCC(O)CC1

ASH-UNK-40b46b30-9
0.237

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O=C(Nc1cccnc1)N(Cc1ccccc1)c1ccccc1

WIL-UNI-5578df48-3
0.237

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NC(=O)/C=C/CN1CCC(C(=O)Nc2ccccc2)CC1

BEN-DND-031a96cc-4
0.237

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O=C(CC1(c2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-4
0.237

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O=C(Cc1cccnc1)N(C1CCC(O)CC1)C1(C#CC2CCCCC2)CCCCC1

WAR-XCH-b0339bbe-6
0.236

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O=C(Cc1cccnc1)N(c1cccc2cc[nH]c12)C1CCC(O)CC1

DUN-NEW-f8ce3686-15
0.236

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

WAR-XCH-bdd24732-44
0.236

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O=C(CCl)N1CCN(C(=O)Nc2ccccc2)CC1

AHN-SAT-de2502ba-7
0.235

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O=C(CCl)N1CCCN(Cc2ccncc2Nc2cc3c(s2)CCCC3)CC1

WAR-XCH-bdd24732-25
0.235

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O=C(CCCNC(=O)Nc1ccccc1)NCC(=O)NC1CC1

AAR-UNI-c25c2f1e-45
0.232

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O=C(CC1(c2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-1
0.232

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Cn1ccc2cccc(N(C(=O)Cc3cccnc3)C3CCC(O)CC3)c21

DUN-NEW-f8ce3686-18
0.231

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CCCC2

EDJ-MED-a364e151-1
0.230

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O=C(Cc1ccccc1)N(Cc1cccnc1)C(=O)NCC1CC1

MIC-SGC-657978c3-3
0.230

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O=C(CC(=O)N1CCOCC1)Nc1ccccc1

GIA-UNK-3f36037a-2
0.230

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N#CCSCC(=O)Nc1ccccc1

MAR-TRE-14ce9fd6-61
0.229

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

DAR-DIA-0cde14eb-31
0.229

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O=C(Nc1ccccc1)C1CCN(C(=O)C2OC2c2cccnc2)CC1

BEN-DND-031a96cc-3
0.228

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N#Cc1cc(C(=O)Nc2ccccc2)c(NC(=O)c2cncnc2)nc1SCC(=O)O

MAR-TRE-4f781e27-98
0.227

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CCOC(=O)c1c(NC(=O)CSc2nc(C)cc(-c3ccccc3)n2)sc2c1CCCC2

MAR-TRE-f5c2d31c-32
0.227

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O=C(Cc1ccccc1)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-6
0.227

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O=C1CCCN1Cc1cccc(C(=O)N2CCC(C3CCNC3)CC2)c1

LON-WEI-b2874fec-1
0.226

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O=C(Nc1ccccc1)N1CCC(N2Cc3ccccc3C(c3ccccc3)C2)CC1

JAR-IMP-ed466bb3-9
0.226

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O=C(Nc1ccccc1)N(c1ccc(F)cc1)c1cccnc1

WIL-UNI-5578df48-7
0.226

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CN(C)c1cnc(Cl)c(NC(=O)Nc2ccccc2)c1

SID-ELM-8b394441-7
0.226

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CC(=O)N1CCC(N(C(=O)Nc2cnccc2C)c2ccccc2)CC1

NAU-LAT-3f5f3993-1
0.225

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O=C(c1ccccc1)N1C[C@@H](CNCc2c[nH]cn2)N2CC[C@H]1C2

FRA-BIO-8bf1eac9-13
0.224

View
CCOC(=O)C1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3)c2)CC1

MAR-TRE-fd17a9b8-56
0.224

View
O=C(CCl)CN(C(=O)Nc1ccccc1)c1cncc(CCNC(=O)c2cccc(Cl)c2)c1

NIM-UNI-6eebfcd4-1
0.224

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O=C(Nc1ccccc1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-8
0.224

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O=C(CCl)CNC(=O)CC(=O)Nc1ccccc1

GIA-UNK-3f36037a-4
0.224

View
Nc1cncc(NC(=O)Nc2ccccc2)c1

SID-ELM-2583a2cd-5
0.224

View
O=C(Nc1ccccc1)N(c1cccnc1)c1ccccn1

DAR-DIA-fc970077-14
0.223

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C=CC(=O)N1CCC(N(Cc2ccccc2C#N)C2CCC(O)CC2)CC1

WAR-XCH-72a8c209-10
0.223

View
CC(=O)NCCc1ccncc1N(CC(=O)NC1CC1)C(=O)Nc1ccccc1

SIM-SYN-a98e6a07-4
0.223

View
O=C(Cc1c[nH]c2ccccc12)Nc1ccccc1

CUN-WAB-25b584ee-2
0.222

View
CC[C@@H](CNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1

AAR-UNI-c25c2f1e-75
0.222

View
O=C(Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21)Nc1ccccc1

MAR-TRE-4b834d9a-81
0.222

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O=C(Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21)Nc1ccccc1

MAR-TRE-b77b7921-58
0.222

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Nc1cnc(Cl)c(NC(=O)Nc2ccccc2)c1

SID-ELM-8b394441-5
0.222

View
CC(=O)N1CCN(C(c2ccccc2)N2CCC(O)CC2)CC1

WIL-LEE-23e8b574-5
0.222

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O=C(Nc1ccns1)[C@@H]1CCCc2ccc(Cl)cc21

PET-UNK-158bee2a-6
0.222

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COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccccc3)c2=O)cc1

MAR-TRE-b77b7921-82
0.221

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O=C(Nc1ccccc1)Nc1ccc(-c2nnc(CN3CCC=C(F)C3)s2)nc1

MAK-UNK-ae34c249-3
0.221

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Discussion:

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