Molecule Details

CHA-KIN-45d1307a-1 View Submission
NS(=O)(=O)NCCN(CCCBr)C(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1cccnc1
Molecular Properties
SMILES:
NS(=O)(=O)NCCN(CCCBr)C(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1cccnc1
MW: 543.444
Fraction sp3: 0.35
HBA: 6
HBD: 5
Rotatable Bonds: 12
TPSA: 166.75
cLogP: 0.926700000000001
Covalent Warhead: ✗
Covalent Fragment: ✗

Filter9_metal

Filter75_alkyl_Br_I

Long aliphatic chain

Hetero_hetero

Alkyl Halide

CC(=O)NC(Cc1ccc(O)cc1)C(=O)NCC#CBr

AAR-POS-d2a4d1df-16

View
CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

View

Cn1cnc(NC(=O)NC(Cc2ccc(O)cc2)C(=O)N(CCCBr)CCNS(N)(=O)=O)n1

CHA-KIN-45d1307a-2
0.656

View
NS(=O)(=O)NCCN(CCCBr)C(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1c(F)cc(F)cc1F

CHA-KIN-45d1307a-3
0.649

View
NC(=O)CCCN(CCNS(N)(=O)=O)C(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1ncc[nH]1

CHA-KIN-7308df58-3
0.590

View
NC(=O)CCCN(CCNS(N)(=O)=O)C(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1c(F)cc(F)cc1F

CHA-KIN-7308df58-2
0.539

View
Cc1cccc(CO)c1NC(=O)NC(Cc1ccc(O)cc1)C(=O)N(CCCC(N)=O)CCNS(N)(=O)=O

CHA-KIN-7308df58-1
0.505

View
O=C(Nc1ccccc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-66
0.396

View
CSCC[C@H](NC(=O)Nc1cccnc1)C(=O)N(C)C

SAD-SAT-689b7d5a-10
0.364

View
Cc1cccc(CO)c1NC(=O)NC(Cc1ccc(O)cc1)C(=O)N(CCCC(N)=O)CCNC(CS)C(=O)O

CHA-KIN-87c379ac-1
0.363

View
NS(=O)(=O)NCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1ccsc1)c1ccccc1

CHA-KIN-bfe9b535-1
0.357

View
CCCc1ccc(C(NC(=O)Nc2cccnc2)C(C)C)cc1

SAD-SAT-689b7d5a-6
0.356

View
O=C(NCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-15
0.348

View
CCc1cnn(C)c1NC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CNS(N)(=O)=O)c1ccccc1

CHA-KIN-bfe9b535-3
0.331

View
NS(=O)(=O)NCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1cc2ccccc2cn1)c1ccccc1

CHA-KIN-bfe9b535-6
0.331

View
Cc1cccc(CO)c1NC(=O)NC(Cc1ccc(O)cc1)C(=O)N(CCCC(N)=O)CCN1CCCN(C(=O)CCl)C1

CHA-KIN-87c379ac-2
0.326

View
Cc1nn(C)c(NC(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CNS(N)(=O)=O)c2ccccc2)c1Cl

CHA-KIN-bfe9b535-7
0.323

View
NS(=O)(=O)NCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1c(F)cc(F)cc1F)c1ccccc1

CHA-KIN-bfe9b535-8
0.322

View
Cc1cccc(NC(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CNS(N)(=O)=O)c2ccccc2)n1

CHA-KIN-bfe9b535-2
0.320

View
O=C(CCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-14
0.319

View
Cc1cscc1C(NC(=O)Nc1cccnc1)N1CCC(O)CC1

DOU-UNK-b5326f8f-19
0.315

View
N=C(N)NCCc1ccc(NC(=O)Nc2cccnc2)cc1

WIL-UNI-5578df48-14
0.314

View
Cc1ccc(CCCNS(C)(=O)=O)c(NC(=O)Nc2cccnc2)c1

WAR-XCH-6eb0722e-6
0.312

View
Cn1cc(Cl)c(NC(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CNS(N)(=O)=O)c2ccccc2)n1

CHA-KIN-bfe9b535-4
0.312

View
O=C(NCCNS(=O)(=O)c1ccc(Cl)s1)Nc1cccnc1

SAD-SAT-135344c3-6
0.308

View
NS(=O)(=O)c1cccc(CCNC(=O)Nc2cccnc2)c1

SAD-SAT-135344c3-10
0.308

View
Cc1cccc(Cl)c1NC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CNS(N)(=O)=O)c1ccccc1

CHA-KIN-bfe9b535-5
0.306

View
O=C(O)C(Cc1ccc(O)cc1)Nc1cncnc1

MAR-TRE-85681e92-70
0.305

View
CC(C)C(CNC(=O)Nc1cccnc1)Nc1ccccc1

SAD-SAT-689b7d5a-4
0.304

View
O=C(Nc1cccnc1)Nc1ccccc1CS(=O)(=O)F

JIA-UNI-12b1f9ae-1
0.304

View
O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11
0.300

View
CS(=O)(=O)NCCOC(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-1
0.299

View
COC(=O)C(Cc1ccc(O)cc1)Nc1cncnc1

MAR-TRE-85681e92-51
0.299

View
CC(C)(C)CC(=O)N(CC(N)=O)Cc1ccccc1NC(=O)Nc1cccnc1

SAD-SAT-689b7d5a-1
0.298

View
CS(=O)(=O)NCCCc1ccc(Cl)cc1NC(=O)Nc1cccnc1

WAR-XCH-6eb0722e-2
0.298

View
C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-98
0.298

View
Cc1ccc(CCNS(C)(=O)=O)c(NC(=O)Nc2cccnc2)c1

WAR-XCH-6eb0722e-5
0.297

View
O=C(C[C@H](NCc1cccnc1)C(=O)O)Nc1cccnc1

MAR-TRE-d0525fbf-91
0.297

View
CC(=O)c1ccc(F)cc1NC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CNS(N)(=O)=O)c1ccccc1

CHA-KIN-bfe9b535-9
0.297

View
CC(C)(O)COCc1ccccc1NC(=O)Nc1cccnc1

BAR-COM-5694a99d-3
0.296

View
NC(=O)NC(=O)Cc1ccc(NC(=O)Nc2cccnc2)cc1

WIL-UNI-5578df48-15
0.294

View
Cc1cccc(C(NC(=O)CN)C(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-9
0.294

View
CS(=O)(=O)NCCCc1ccc(C#N)cc1NC(=O)Nc1cccnc1

WAR-XCH-6eb0722e-3
0.293

View
O=C(Nc1cccnc1)Nc1cccc(Cc2ccccc2O)c1

WIL-UNI-5578df48-26
0.292

View
NS(=O)(=O)c1cccc(C2(CC(=O)Nc3cccnc3)CCCCC2)c1

CHR-SOS-e960e883-1
0.292

View
CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-31
0.292

View
NS(=O)(=O)c1cccc(C2(CC(=O)Nc3cccnc3)CCC2)c1

CHR-SOS-e960e883-3
0.291

View
C[C@@H](N)[C@@H](C)C(=O)NCC(=O)Nc1cccnc1

MAR-TRE-7f7bb9f0-49
0.290

View
CCc1ccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)cc1

KEI-TRE-d5e2018a-69
0.290

View
O=C(Nc1ccc(CNC(=O)C2CCC2)cc1)Nc1cccnc1

WIL-UNI-5578df48-17
0.290

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-fffca54f-96
0.289

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-63
0.289

View
O=C(Nc1cccnc1)Nc1ccncc1Cl

MAK-UNK-d1e89583-4
0.289

View
NS(=O)(=O)Cc1cccc(CC(=O)Nc2cccnc2)c1

CHA-MCP-85291e1d-5
0.288

View
Cc1c(NC(=O)Nc2cccnc2)ccc2ccc(S(N)(=O)=O)cc12

SAD-SAT-f25ee457-7
0.288

View
CCNc1cc(NC(=O)C(C)NC(=O)Nc2cccnc2)c(C#N)cn1

MAK-UNK-51bb34f9-2
0.288

View
C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-47
0.287

View
O=C(Nc1cccnc1)Nc1ccsc1

DAR-DIA-842b4336-1
0.287

View
CC(C)[C@H](O)CCc1ccccc1NC(=O)Nc1cccnc1

BAR-COM-5694a99d-4
0.287

View
C[C@@H](C(=O)Nc1cccnc1)N(c1ccc(Cl)cc1)S(C)(=O)=O

MAR-TRE-67513f76-32
0.286

View
NS(=O)(=O)c1cccc(C2(CC(=O)Nc3cccnc3)CCCC2)c1

CHR-SOS-e960e883-2
0.286

View
O=C(Nc1cccnc1)Nc1ccsc1Cl

MAK-UNK-d1e89583-2
0.286

View
CC(C)c1ccc(C(N)=O)cc1NC(=O)Nc1cccnc1

IAN-BAS-df1706d7-1
0.286

View
CC(C(=O)Nc1cccnc1)N(c1ccc(Cl)cc1)S(C)(=O)=O

KEI-TRE-d5e2018a-99
0.286

View
O=C(NCC#CBr)C(Cc1ccc(O)cc1)NC(=O)S(=O)(=O)NCCc1ccccc1

MAK-UNK-c44f4be0-9
0.284

View
CC(C)C(NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-1
0.284

View
CN(CCc1cccc(NC(=O)Nc2cccnc2)c1)C(N)=O

BAR-COM-21d20d65-8
0.284

View
NC(=O)[C@@H](F)CCc1cccc(NC(=O)Nc2cccnc2)c1

BAR-COM-21d20d65-9
0.284

View
O=C(Nc1cccnc1)C1Cc2ccc(O)cc2CN1

MAR-TRE-2fd8122f-77
0.284

View
CC(=O)C(=O)Nc1cccnc1

MAK-UNK-ca11b4f7-3
0.284

View
CS(=O)(=O)NCCc1ccc(Cl)cc1NC(=O)Nc1cccnc1

WAR-XCH-6eb0722e-4
0.283

View
CC(C(=O)Nc1cccnc1)N(c1ccc(F)cc1)S(C)(=O)=O

KEI-TRE-d5e2018a-42
0.283

View
CC(C)SCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-23
0.283

View
NS(=O)(=O)c1ccc2ccc(NC(=O)Nc3cccnc3)cc2c1

SAD-SAT-f25ee457-8
0.283

View
O=C(Nc1cccnc1)Nc1cc(O)cc(Cl)c1

WAR-XCH-eb7b662f-4
0.283

View
O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1cccnc1

SAD-SAT-135344c3-2
0.282

View
O=C(C[C@H](NCc1ccccc1)C(=O)O)Nc1cccnc1

MAR-TRE-74c6519b-47
0.282

View
O=C(Nc1cccnc1)Nc1cncc(Cl)c1

DAR-DIA-23aa0b97-15
0.281

View
Cn1cc(NC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-2
0.281

View
O=C(NC/C=C/Cl)Nc1cccnc1

MAK-UNK-d1e89583-1
0.281

View
CCC(=O)Nc1cccnc1

JOH-IMS-62aeb97d-5
0.281

View
O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.281

View
CS(=O)(=O)NCCc1ccc(C#N)cc1NC(=O)Nc1cccnc1

WAR-XCH-6eb0722e-1
0.281

View
NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-62
0.280

View
O=C(CCl)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-45
0.280

View
O=C(Nc1ccc(Cn2cc(CF)nn2)cc1)Nc1cccnc1

WIL-UNI-5578df48-16
0.279

View
NC(Cc1ccc2oc(=O)[nH]c2c1)C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-51
0.279

View
O=C(NCCc1ccccc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-8
0.279

View
N#Cc1ccc(CC(C#N)C(=O)Nc2cccnc2)cc1

MAR-TRE-2fd8122f-69
0.279

View
NS(=O)(=O)c1cccc(CC(=O)Nc2cccnc2)c1

CHA-MCP-85291e1d-2
0.279

View
N#Cc1ccc(NC(=O)Nc2cccnc2)cc1

ANN-UNI-26382800-3
0.278

View
O=C(Cc1ccc(F)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-5
0.278

View
Cc1cccc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-6
0.278

View
N#Cc1ccc(NC(=O)Nc2cccnc2)cc1

JOH-UNK-14e6adc5-2
0.278

View
CC(C)(C)OC(=O)Cc1ccccc1NC(=O)Nc1cccnc1

SAD-SAT-689b7d5a-5
0.278

View
CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-2
0.278

View
Cc1ccc(C)c(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)c1

KEI-TRE-d5e2018a-40
0.278

View
O=C(Nc1cccnc1)c1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1

MAR-TRE-f6f5f473-79
0.277

View
O=C(Nc1cccnc1)N(c1ccccc1)c1ccccc1

WIL-UNI-5578df48-2
0.277

View
NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1

MAR-TRE-e86a56b5-69
0.276

View
O=C(Cc1ccsc1)Nc1cccnc1

DAR-DIA-842b4336-10
0.276

View
CCC(C(=O)Nc1cccnc1)N(c1ccc(F)cc1)S(C)(=O)=O

KEI-TRE-d5e2018a-55
0.275

View

Discussion:

Contributor: Charlie Nichols, King's College - Thu, 26 Mar 2020 22:33:01 +0000