Molecule Details

MAR-UNK-3cb74d1d-1 View Submission
Cc1ccncc1N(CC(C)C)C(=O)N1CC2(CCNCC2)c2ccc(Br)cc21
Molecular Properties
SMILES:
Cc1ccncc1N(CC(C)C)C(=O)N1CC2(CCNCC2)c2ccc(Br)cc21
MW: 456.15
Fraction sp3: 0.48
HBA: 3
HBD: 1
Rotatable Bonds: 3
TPSA: 48.47
cLogP: 4.88
Covalent Warhead: ✗
Covalent Fragment: ✗

Filter9_metal

aryl bromide

Cc1ccncc1NC(=O)N1CC2(CCNCC2)c2ccc(Br)cc21

SHA-LIV-041af2c0-1
0.547

View
O=C(Cn1cnccc1=O)N1CC2(CCNCC2)c2ccc(Br)cc21

SHA-LIV-041af2c0-4
0.515

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Cc1cncc(NC(=O)N2CC3(CCNCC3)c3ccc(Br)cc32)c1

SHA-LIV-041af2c0-2
0.490

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O=C(Cn1cncn1)N1CC2(CCNCC2)c2ccc(Br)cc21

SHA-LIV-041af2c0-3
0.490

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Cc1ccncc1N(CC1(O)CC1)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-1
0.311

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Cc1ccncc1N(CC=O)C(=O)Cc1cccc(Cl)c1

PET-UNK-bbe8d7ff-1
0.311

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Cc1ccncc1N(C[C@H](N)C(C)(C)O)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-6
0.306

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CC[C@@H](O)CN(C(=O)Cc1cccc(Cl)c1)c1cnccc1C

BAR-COM-ebf5acce-3
0.299

View
Cc1ccncc1N(C[C@@H](O)CN)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-15
0.296

View
Cc1ccncc1N(C[C@]1(C)C[C@@]1(C)N)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-9
0.294

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Cc1ccncc1N(CC#N)C(=O)Cc1cccc(Cl)c1

PET-UNK-bbe8d7ff-2
0.286

View
Cc1ccncc1N(CCn1cccn1)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-14
0.283

View
Cc1ccncc1N(CC1CC1F)C(=O)Cc1cccc(Cl)c1

JOH-UNI-a38a7bdd-9
0.282

View
CC(=O)N1CCN(CC(=O)N(C)c2cnccc2C)CC1

BEN-DND-6de5dfa0-17
0.280

View
Cc1ccncc1N(C[C@]1(O)CCOC1)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-11
0.276

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Cc1ccncc1N(CC1CC1C(F)(F)F)C(=O)Cc1cccc(Cl)c1

JOH-UNI-a38a7bdd-8
0.272

View
CO[C@H](C)C(=O)N(C)c1cnccc1C

ERI-UCB-5b47150d-2
0.272

View
Cc1ccncc1N(CC(F)(F)F)C(=O)Cc1cccc(Cl)c1

JOH-UNI-a38a7bdd-4
0.271

View
Cc1ccncc1N(CC1(C#N)COC1)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-13
0.270

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CC(C(=O)N(C)c1cnccc1C)=C1CC1

ERI-UCB-5b47150d-3
0.266

View
Cc1ccncc1N(CC[C@@H](N)CO)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-10
0.265

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C=CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cnccc1C

DAR-DIA-076fb6ea-2
0.259

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Cc1ccncc1N(C)C(=O)[C@@H]1C[C@H]1CF

ERI-UCB-5b47150d-5
0.258

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Cc1ccncc1CN1C(=O)C(=O)c2ccc(Br)cc21

DAR-DIA-53551c05-1
0.257

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CC(=O)N(C(=O)N1CCN(c2ccccc2)CC1)c1cnccc1C

SEL-UNI-8426c22c-4
0.257

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Cc1ccncc1N(CNc1ccon1)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-12
0.256

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Cc1ccncc1N(CNc1ncco1)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-7
0.256

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Cc1ccncc1NC(=O)C1(n2cccn2)CCNCC1

MAR-TRE-67513f76-79
0.255

View
CC(=O)N1CCN(CC(=O)N(C(=O)Cc2cccc(Cl)c2)c2cnccc2C)CC1

VLA-UCB-05e51b3f-3
0.254

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Cc1ccncc1N(C)C(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-1
0.252

View
Cc1ccncc1N(C)C(=O)Cc1cccc(Cl)c1

JAN-GHE-83b26c96-15
0.252

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Cc1ccncc1N(C(=O)/C=C/CN(C)C)C(=O)Cc1cccc(Cl)c1

DAR-DIA-076fb6ea-13
0.252

View
Cc1ccncc1N(C(=O)Cc1cccc(Cl)c1)C(=O)C(F)(F)F

JOH-UNI-a38a7bdd-3
0.248

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C#CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cnccc1C

DAR-DIA-56cf811e-2
0.248

View
Cc1ccncc1N(C#CC1CCCN1)C(=O)Cc1cccc(Cl)c1

DAR-DIA-076fb6ea-10
0.246

View
Cc1ccncc1N(C(=O)Cc1cccc(Cl)c1)n1cnc(O)c1

BAR-COM-ebf5acce-2
0.246

View
CC(=O)N(CCc1ccc(C(=O)N2CCSCC2)cc1NC(=O)CCl)c1cnccc1C

NIR-THE-ed286faa-1
0.244

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Cc1ccncc1N(C(=O)/C=C/C(F)(F)F)C(=O)Cc1cccc(Cl)c1

DAR-DIA-56cf811e-6
0.243

View
Cc1ccncc1N(C(=O)Cc1cccc(Cl)c1)c1cccc(N)n1

BAR-COM-ebf5acce-4
0.243

View
Cc1ccncc1N(C(=O)/C=C/CN1CCCCC1)C(=O)Cc1cccc(Cl)c1

DAR-DIA-076fb6ea-14
0.242

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C=CC(=O)N(C(=O)Cc1cccc(OC2CC(=O)N2)c1)c1cnccc1C

TRY-UNI-69298daf-1
0.242

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C=CN(c1cnccc1C)[C@@H](O)[C@@H](C)C1CN=Cc2cc(OC)ccc21

AUS-WAB-916db9c0-1
0.242

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CC(=O)N(CCCC(=O)N(c1ccc(C)cc1)C1C=CS(=O)(=O)C1)c1cnccc1C

HAN-NEW-5f56c3bc-5
0.242

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C=CC(=O)NN(C(=O)Cc1cccc(Cl)c1)c1cnccc1C

JAN-GHE-d851b096-1
0.241

View
Cc1cncc(NC(=O)C2(n3cccn3)CCNCC2)c1

MAR-TRE-67513f76-61
0.241

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C=CC(=O)N(C(=O)Cc1cc(C#N)cc(OC2CC(=O)N2)c1)c1cnccc1C

TRY-UNI-69298daf-2
0.240

View
Cc1ccncc1N(C(=O)Cc1cccc(Cl)c1)C(=O)C1CC1C(F)(F)F

JOH-UNI-a38a7bdd-7
0.239

View
C=CC(=O)N(C(=O)C1=CCCc2ccc(Cl)cc21)c1cnccc1C

DAR-DIA-5ff57136-6
0.239

View
C=C=CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cnccc1C

DAR-DIA-076fb6ea-7
0.239

View
Cc1ccncc1N(C#CC#N)C(=O)Cc1cccc(Cl)c1

DAR-DIA-076fb6ea-6
0.239

View
COc1c[nH]nc1N(C(=O)Cc1cccc(Cl)c1)c1cnccc1C

BAR-COM-ebf5acce-5
0.237

View
Cc1ccncc1N(C(=O)Cc1cccc(Cl)c1)c1ocnc1CO

BAR-COM-ebf5acce-8
0.237

View
CC(=O)N(c1cccc(CN2CCOCC2)c1)c1cnccc1C

SAD-SAT-7d5528d9-3
0.237

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Cc1ccncc1N(N=C=S)C(=O)Cc1cccc(Cl)c1

DAR-DIA-076fb6ea-16
0.236

View
C=CC(=O)N(C(=O)[C@H]1c2cc(Cl)ccc2OC[C@H]1C)c1cnccc1C

DAR-DIA-5ff57136-3
0.233

View
C=CC(=O)N(C(=O)[C@H]1c2cc(Cl)ccc2OC[C@@H]1C)c1cnccc1C

DAR-DIA-5ff57136-4
0.233

View
Cc1ccncc1N(C(=O)/C=C/C#N)C(=O)Cc1cccc(Cl)c1

DAR-DIA-56cf811e-4
0.233

View
Cc1ccncc1N1C(=O)CCN(CCC(N)=O)C1=O

KIM-UNI-60f168f5-6
0.231

View
COC(=O)/C=C/C(=O)N(C(=O)Cc1cccc(Cl)c1)c1cnccc1C

DAR-DIA-076fb6ea-4
0.231

View
C=CC(=O)N(C(=O)C1=CCOc2ccc(Cl)cc21)c1cnccc1C

DAR-DIA-5ff57136-8
0.229

View
CCN(C)c1cccc(N(C(=O)C2CCOc3ccccc32)c2cnccc2C)c1

CHE-UNK-3dacc16b-3
0.228

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NC23CC(C2)C3)c1

MAT-POS-e501d84c-1
0.228

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COc1ccc(Br)cc1C(N)C(=O)Nc1cnccc1C

BAR-COM-0f94fc3d-58
0.227

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Cc1ccncc1NC(=O)CC(C)C(C)C

MAT-POS-590ac91e-11
0.227

View
Cc1ccncc1NC(=O)CN1CCNC(=O)C1

BEN-DND-6de5dfa0-4
0.226

View
Cc1ccncc1NC(=O)CN1CCNC(=O)C1

BEN-DND-09b88bf4-4
0.226

View
Cc1ccncc1NC(=O)CC1CC2(CC2)C1

MAT-POS-590ac91e-24
0.225

View
Cc1ccncc1NC(=O)C(C)c1cnn(C2(I)CC2)c1

DAR-DIA-0cde14eb-73
0.225

View
C=CC(=O)c1cccc(N(C(=O)C2CCOc3ccccc32)c2cnccc2C)c1

CHE-UNK-1fcbaeee-4
0.223

View
Cc1ccncc1NC(=O)Nc1cnn(C2(I)CC2)c1

DAR-DIA-0cde14eb-68
0.222

View
Cc1ccncc1NC(=O)Nc1cnn(C2(C)CC2)c1

DAR-DIA-0cde14eb-65
0.222

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NCCn1cc(C(=O)N2CC3(CCC3)c3cc(Br)ccc32)cn1

RAI-NOV-2f6a9876-5
0.222

View
Cc1ccncc1N1C(=O)CCN(CC(N)=O)C1=O

KIM-UNI-60f168f5-4
0.221

View
Cc1ccncc1N1C(=O)CCNC1=O

KIM-UNI-60f168f5-2
0.221

View
Cc1ccncc1NC(=O)Cc1cccc(Br)c1

JAN-GHE-83b26c96-12
0.219

View
Cc1ccncc1N1C(=O)CCN(CCC(=N)N)C1=O

KIM-UNI-60f168f5-5
0.219

View
Cc1ccncc1NC(=O)Cc1cnn(C2(C)CC2)c1

DAR-DIA-0cde14eb-61
0.218

View
Cc1ccncc1NC(=O)Cc1cnn(C2(I)CC2)c1

DAR-DIA-0cde14eb-64
0.218

View
Cc1ccncc1NC(=O)C(C)CC1CC1

MAT-POS-590ac91e-5
0.218

View
Cc1ccncc1NC(=O)CC(O)C1CC1

MAT-POS-590ac91e-7
0.218

View
Cc1ccncc1NC(=O)CC1CCCNC1

EDG-MED-0da5ad92-9
0.217

View
Cc1ccncc1NC(=O)Cc1cnn(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-62
0.216

View
Cc1ccncc1NC(=O)Cc1cnn(C2(F)CC2)c1

DAR-DIA-0cde14eb-63
0.216

View
Cc1ccncc1NC(=O)C(C)c1cnn(C2(C)CC2)c1

DAR-DIA-0cde14eb-70
0.216

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

ASH-UNK-40b46b30-11
0.216

View
Cc1ccncc1NC(=O)CC1CC2CC2C1

MAT-POS-590ac91e-23
0.216

View
Cc1ccncc1NC(=O)CC1(c2cccc(S(N)(=O)=O)c2)CCCCC1

CHR-SOS-e960e883-4
0.215

View
Cc1ccncc1NC(=O)C(C)c1cnn(C2(F)CC2)c1

DAR-DIA-0cde14eb-72
0.214

View
Cc1ccncc1NCC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-7264f48c-6
0.214

View
CC(=O)N1CCN(CNC(=O)c2cnccc2C)CC1

BEN-DND-6de5dfa0-26
0.214

View
COCC1(C(=O)Nc2cc(Br)cnc2O)CCNCC1

MAR-TRE-9c797165-30
0.213

View
Cc1ccncc1NC(=O)CNC1(c2ccccc2)CCCCC1

WAR-XCH-e55cba98-11
0.212

View
Cc1ccncc1NC(=O)C(C)c1cccc(C2(C)CC2)c1

DAR-DIA-0cde14eb-10
0.212

View
Cc1ccncc1NC(=O)C(C)c1cnn(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-71
0.212

View
Cc1ccncc1NC(=O)NC1(Oc2cccc(S(N)(=O)=O)c2)CC1

CHR-SOS-1f323c23-11
0.212

View
Cc1ccncc1NC(=O)CC1(c2cccc(S(N)(=O)=O)c2)CCC1

CHR-SOS-e960e883-6
0.212

View
Cc1ccncc1C(=O)NCc1ccc2c(c1)CN(C(C)C(=O)NC(C)(C)C)C2

BAR-COM-0f94fc3d-21
0.211

View
Cc1ccncc1NC(=O)C(C)c1cccc(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-11
0.211

View
Cc1ccncc1NC(=O)C(C)c1cccc(C2(I)CC2)c1

DAR-DIA-0cde14eb-13
0.211

View
Cc1ccncc1NC(=O)C(C)c1cccc(C2(F)CC2)c1

DAR-DIA-0cde14eb-12
0.211

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Discussion:

Contributor: Mark Kenyon - Tue, 05 Apr 2022 10:26:01 +0000