Molecule Details

KRI-MAR-d2e3ef86-3 View Submission
Cc1cccc(NC2CCN(C(=O)c3cc(=O)c4cc(Br)ccc4[nH]3)CC2)c1
Molecular Properties
SMILES:
Cc1cccc(NC2CCN(C(=O)c3cc(=O)c4cc(Br)ccc4[nH]3)CC2)c1
MW: 439.09
Fraction sp3: 0.27
HBA: 3
HBD: 2
Rotatable Bonds: 3
TPSA: 65.2
cLogP: 4.32
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-3524260908
MolPort: MolPort-035-839-312

Filter9_metal

aryl bromide

Cc1cccc(NC2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-1
0.464

View
Cc1cccc(NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1

WAR-XCH-b6889685-27
0.362

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCC(Nc2cccc(Cl)c2)CC1

NAU-LAT-56d5284e-3
0.349

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Cc1cccc(NC2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-ec98eaf6-32
0.316

View
Cc1cccc(NC2C=CS(=O)(=O)C2)c1

MAK-UNK-752736de-6
0.278

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C=CC(=O)N1CCC(Cc2cccc(C)c2)CC1

MAK-UNK-10dfa458-10
0.274

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Nc1c(O)cc(S(=O)(=O)N2CCN(C(=O)c3cc4cc(F)ccc4[nH]3)CC2)c2ccccc12

NAU-LAT-c9bfe74c-1
0.269

View
Cc1cc(Cl)cc(NC2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-9
0.268

View
Cc1cccc(NC2C=NS(=O)(=O)C2)c1

MAK-UNK-942dcb71-11
0.267

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Cc1cccc(NC2CS(=O)(=O)C=N2)c1

MAK-UNK-942dcb71-12
0.264

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N#Cc1cccc(NC2CCN(C(=O)CCl)C2)c1

TAT-ENA-80bfd3e5-10
0.262

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Cc1cccc(CC2CCN(C(=O)CCl)CC2)c1

MAK-UNK-af83ef51-6
0.258

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O=C(Nc1c[nH]c2ccc(Br)cc12)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-18
0.257

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CC(=O)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-14
0.256

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CCC(=O)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-19
0.255

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NS(=O)(=O)c1ccc2ccc(NC3CCN(C(=O)CCl)CC3)cc2c1

NIR-THE-0d6461ce-5
0.252

View
O=C(c1cc2cc(F)ccc2[nH]1)N1CCN(S(=O)(=O)c2ccc(O)c3ncccc23)CC1

NAU-LAT-c9bfe74c-2
0.252

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NS(=O)(=O)c1ccc(N2CCC(Nc3cccc(-c4ccc(Br)s4)c3)CC2)cc1

WAR-XCH-b6889685-34
0.250

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Cc1cccc(NCC(=O)NCCCCl)c1

MAK-UNK-af83ef51-13
0.250

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Cc1cccc(CC2CC3CCC(C2)N3C(=O)CCl)c1

MAK-UNK-af83ef51-8
0.250

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CS(=O)(=O)Nc1ccc2[nH]c(C(=O)N3CCN(C(=O)CCl)CC3)cc2c1

SWA-SYN-40d44a84-2
0.250

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O=C(Cl)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-20
0.250

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O=C(c1cc(=O)[nH]c2ccccc12)N1CC(Nc2cccc(Cl)c2)C1

NAU-LAT-56d5284e-8
0.248

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CC2)c1

JOH-UNI-c7afdb96-8
0.247

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COc1ccccc1NC1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)C1

ERI-UCB-a0b0dbcb-5
0.244

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CCC2)c1

JOH-UNI-c7afdb96-7
0.242

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O=C(CO)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-33
0.242

View
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4ccc(F)cc34)CC2)c(C)c1

MAT-POS-590ac91e-64
0.239

View
Cc1cccc(NC(=O)CN2C(=O)C(=O)c3ccccc32)c1

LOR-NOR-30067bb9-8
0.238

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Cc1cccc(CN2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-3f402c2b-3
0.238

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CCCC2)c1

JOH-UNI-c7afdb96-6
0.238

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O=C(c1ccccc1)N1CCC(Nc2ccccc2)C1

ZAC-WAB-0847d168-1
0.237

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O=C(O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)CC1c1cccc(F)c1

KRI-MAR-d2e3ef86-25
0.237

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Cc1cccc(N2CCN(C(=O)c3cc4c([nH]c3=O)CCC4)CC2)c1

UNK-UNK-2ede4078-42
0.236

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Cc1cccc(N2CCN(C(=O)c3nn(C)c(=O)c4ccccc34)CC2)c1

UNK-UNK-2ede4078-45
0.236

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C=CC(=O)N1C2CCC1CC(Cc1cccc(C)c1)C2

MAK-UNK-10dfa458-11
0.235

View
Cc1cccc(N2CCN(C(=O)CCl)CC2)c1

SAD-SAT-5b1897b2-4
0.234

View
Cc1cccc(N2CCN(C(=O)c3ccnc4ccccc34)CC2)c1

UNK-UNK-2ede4078-86
0.229

View
O=C1CC[C@H](C(=O)Nc2cccc(Br)c2)N1

JAG-UCB-ef2c0e8e-2
0.229

View
O=C(Nc1c[nH]c2ccc(Br)cc12)C1CC2CC1CN2C(=O)CCl

MAK-UNK-5d2caa6f-15
0.228

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Cc1cccc(N(c2ccc(Br)s2)C2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-10
0.227

View
O=C(CCl)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-13
0.227

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COc1ccc(Cl)cc1C1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)C[C@H]1C(C)(C)C

DAR-DIA-1a77c53a-17
0.227

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Cc1cccc(C(N2CCC(O)CC2)N2CCN(C(=O)CCl)CC2)c1

MIH-UNI-e573136b-7
0.226

View
O=C(c1cc(=O)[nH]c2ccc(F)cc12)N1CCN(S(=O)(=O)c2ccccc2)CC1

MAT-POS-590ac91e-56
0.226

View
O=C(c1cc(=O)cc[nH]1)N1CCN(c2cccc(Cl)c2)CC1

MAT-POS-8fd29122-2
0.225

View
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4ccc(Cl)cc34)CC2)cc1

MAT-POS-590ac91e-66
0.224

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C=CC(=O)N1CCN(c2cccc(C)c2)CC1

AHN-SAT-02ef6d10-3
0.223

View
Cc1cccc(C(N2CCCOCC2)N2CCN(C(=O)CCl)CC2)c1

MIH-UNI-e573136b-6
0.223

View
COc1ccc(Cl)cc1C1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)CC1

DAR-DIA-1a77c53a-2
0.223

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Cc1cccc(C2(N3CCN(C(=O)CCl)CC3)CC(C(N)=O)C2)c1

STU-CHA-07310c75-1
0.222

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Cc1cccc(N(c2cccc(N)c2)C2CCN(C(=O)CCl)CC2)c1

MED-COV-4280ac29-4
0.222

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O=C(SCF)C1CCN(C(=O)c2ccc[nH]2)CC1

GIA-UNK-995df016-17
0.222

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Cc1cccc(N(c2ccc(Cl)s2)C2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-11
0.222

View
Cc1cccc(NC(=O)CSc2ncccc2C#N)c1

MAR-TRE-14ce9fd6-43
0.222

View
Cc1cccc(NC(=O)Cn2c(=O)oc3ccccc32)c1

JAG-UCB-ef2c0e8e-3
0.222

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COC(=O)C1CC(Cc2cccc(C)c2)CCN1C(=O)CCl

MAK-UNK-af83ef51-9
0.222

View
CCOc1ccccc1OC1CCN(C(=O)c2cc(=O)[nH]c3ccc(F)cc23)C1

MAT-POS-590ac91e-48
0.221

View
COc1ccccc1N1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)CC1

BEN-DND-7e92b6ca-13
0.221

View
O=C(c1cc(=O)[nH]c2ccc(F)cc12)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1

MAT-POS-590ac91e-69
0.220

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CCOC(=O)C1CC(Cc2cccc(C)c2)CCN1C(=O)CCl

MAK-UNK-af83ef51-7
0.220

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C=CC(=O)N1CCC(Cc2cccc(C)c2)CC1C(=O)OC

MAK-UNK-10dfa458-12
0.220

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CCC(=O)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-11
0.220

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Nc1ccc(O)c(C(=O)N2CCN(S(=O)(=O)c3cc(O)c(N)c4ccccc34)CC2)c1

NAU-LAT-c9bfe74c-4
0.219

View
Cc1cccc(CNC(CO)CN2CCC(O)CC2)c1

MAK-UNK-e4a48a85-11
0.219

View
Cc1cccc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-6
0.219

View
CC(C(=O)Nc1cccc(NC2CCCC2)c1)c1cnccn1

BAR-COM-4e090d3a-20
0.218

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Cc1cccc(CC(=O)NCc2nnn(C)n2)c1

RAF-POL-b61b4b25-9
0.218

View
Cc1cccc(C2CN(C(=O)CS)CCN2c2ccccc2C#N)c1

KAT-FAI-9b65c29e-1
0.217

View
O=C(c1cc(=O)[nH]c2ccc(Cl)cc12)N1CCN(S(=O)(=O)c2ccccc2)CC1

MAT-POS-590ac91e-58
0.217

View
Cc1cccc(CC2CCN(C(=O)CCl)C(C(=O)O)C2)c1

MAK-UNK-af83ef51-5
0.217

View
Cc1cccc(CN2CCN(C(=O)C(Cl)NC=O)CC2)c1

MAK-UNK-af83ef51-10
0.217

View
Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

AAR-POS-d2a4d1df-24
0.216

View
Cc1cccc(N(c2ccc(N)s2)C2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-12
0.216

View
Cc1cccc(CS(=O)(=O)N2CCC(C(N)=O)CC2)c1

JAG-UCB-ef2c0e8e-8
0.216

View
COc1ccc(Cl)cc1C1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)CC1C(F)(F)F

DAR-DIA-1a77c53a-19
0.215

View
COc1ccc(F)c2[nH]c(C(=O)N3CCNC(=O)CC3)cc12

MEL-NAT-8c3652c8-3
0.214

View
O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccccc2)CC1

BEN-DND-7e92b6ca-7
0.214

View
O=C(c1cc(=O)[nH]c2ccc(F)cc12)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1

MAT-POS-590ac91e-67
0.214

View
Cc1cccc(C2CN(C(=O)CS)CCN2c2ccccc2[N+](=O)O)c1

KAT-FAI-78913094-1
0.214

View
C/C=C/C(=O)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-10
0.214

View
Cc1cccc(NC(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)c1

MAR-TRE-3e4e6814-29
0.213

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Cc1cccc(C(C)(C)CNC(=O)C2CCN(C(=O)CCl)CC2)c1

SAD-SAT-29425be4-20
0.213

View
COc1cccc2[nH]c(C(=O)N3Cc4ccc(Cl)cc4[C@H](C(=O)Nc4cncc5ccccc45)C3)cc12

VLA-UNK-5b0345c3-1
0.213

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

GIA-UNK-a79af1bc-1
0.212

View
Cc1cccc(CCCN2CCC(O)CC2)c1

MAK-UNK-e4a48a85-9
0.212

View
Cc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c1

MAR-TRE-f5c2d31c-9
0.212

View
Cc1nc(C2CCN(C(=O)c3ccc(Br)cc3)CC2)n[nH]1

RED-RED-10c9212c-1
0.212

View
Cc1cccc(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)c1

MAR-TRE-74c6519b-70
0.211

View
O=C1CC(Oc2cccc(N3CCN(C(=O)c4cc(=O)[nH]c5ccccc45)CC3)c2)N1

ERI-UCB-ce40166b-21
0.211

View
Cc1cccc(NCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1

WAR-XCH-b72a1bbc-45
0.211

View
Cc1cccc(C(c2ccc(C)s2)N2CCN(C(=O)CCl)CC2)c1

WAL-WAB-df110a02-2
0.211

View
Nc1ccc(O)c(C(=O)N2CCN(S(=O)(=O)c3ccc(O)c4ncccc34)CC2)c1

NAU-LAT-c9bfe74c-3
0.210

View
CC1CN(C(=O)c2cc(=O)[nH]c3ccccc23)CCN1c1cccc(Cl)c1

MAT-POS-54c4bf04-4
0.210

View
COc1cc(Cl)ccc1N1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)CC1

EDJ-MED-d1cd9639-1
0.210

View
Cc1cccc(CNC(=O)Cn2c(=O)n(C3CCCCC3)c3ncccc32)c1

MAR-TRE-f6f5f473-72
0.210

View
Cc1cccc(NC(=O)Cn2c(=O)c3cc(C4CC4)nn3c3ncccc32)c1

MAR-TRE-f6f5f473-59
0.210

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

CAS-DEP-167c18e3-2
0.210

View
Cc1cccc(CN2CCN(C(=O)C(=O)[C@H](C[C@@H]3CCNC3=O)NC(=O)[C@H](CC3CC3)NC(=O)c3cc4ccccc4[nH]3)CC2)c1

DAV-SYG-f22c749d-9
0.209

View
COC(=O)C1CC1C(=O)N1CCC(c2c[nH]c3ncccc23)CC1

RED-RED-10c9212c-38
0.209

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Discussion:

Contributor: Kristijan Vukovic, Mario Negri Institute for Pharmacological Research - Tue, 30 Jun 2020 12:23:09 +0000