Molecule Details

AAR-UNI-c25c2f1e-46 View Submission
O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1
Molecular Properties
SMILES:
O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1
MW: 346.12
Fraction sp3: 0.18
HBA: 2
HBD: 4
Rotatable Bonds: 6
TPSA: 82.26
cLogP: 3.67
Covalent Warhead: ✗
Covalent Fragment: ✗

Aliphatic long chain

Long aliphatic chain

O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1

AAR-UNI-c25c2f1e-78
0.554

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O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl

AAR-UNI-c25c2f1e-16
0.547

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CCNC(=O)c1cccc(NC(=O)NCCNC(=O)Nc2ccccc2)c1

AAR-UNI-c25c2f1e-30
0.500

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O=C(NCCCCNC(=O)c1ccc(F)cc1)Nc1ccccc1

AAR-UNI-c25c2f1e-79
0.485

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O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1

AAR-UNI-c25c2f1e-51
0.470

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Cc1nc(NCCNC(=O)Nc2cccc(Cl)c2)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-11
0.417

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CNC(=O)c1ccc(NC(=O)NCCCNc2ccccc2)cc1

AAR-UNI-c25c2f1e-97
0.417

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

AAR-UNI-c25c2f1e-45
0.417

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

DAR-DIA-23aa0b97-14
0.415

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

WAR-XCH-eb7b662f-7
0.415

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

JOR-UNI-2fc98d0b-7
0.415

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

JAN-GHE-83b26c96-19
0.415

View
O=C(Nc1ccccc1)c1cccc(Cl)c1

CHR-SOS-7098f804-8
0.403

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

AAR-UNI-c25c2f1e-82
0.403

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Nc1cncc(NC(=O)Nc2cccc(Cl)c2)c1

DAR-DIA-23aa0b97-13
0.397

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O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1cccc(Cl)c1

MAR-TRE-f5c2d31c-36
0.395

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O=C(O)CCCc1cncc(NC(=O)Nc2cccc(Cl)c2)c1

JAN-LUN-3e0f9c09-1
0.395

View
O=C(O)CCCc1cncc(NC(=O)Nc2cccc(Cl)c2)c1

JAN-LUN-8953ce76-6
0.395

View
Cc1c(N)cncc1NC(=O)Nc1cccc(Cl)c1

TRY-UNI-714a760b-9
0.384

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Cc1ccncc1NC(=O)Nc1cccc(Cl)c1

JAG-UCB-cedd89ab-8
0.380

View
Cc1ccncc1NC(=O)Nc1cccc(Cl)c1

TRY-UNI-714a760b-12
0.380

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Cc1ccncc1CC(=O)Nc1cccc(Cl)c1

EDJ-MED-49816e9b-1
0.375

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O=C(CCCNC(=O)NCc1ccccc1Cl)Nc1ccccc1

AAR-UNI-c25c2f1e-71
0.373

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

MIC-UNK-66895286-2
0.371

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CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1

AAR-UNI-c25c2f1e-40
0.370

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

AAR-UNI-c25c2f1e-100
0.370

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O=C(CCl)CN(C(=O)Nc1cccc(Cl)c1)c1cncnc1

SEA-TRI-6388eba6-1
0.368

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Cc1[nH]ncc1CC(=O)Nc1cccc(Cl)c1

MIC-UNK-66895286-3
0.361

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CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1

AAR-UNI-c25c2f1e-31
0.360

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O=C(Cc1c[nH]c2ncccc12)Nc1cccc(Cl)c1

DAR-DIA-23aa0b97-12
0.359

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O=C(CCl)Nc1ccccc1

SAD-SAT-6b5a89f0-8
0.357

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CC(Br)NC(=O)Nc1ccccc1

MAX-MCD-16e3709a-1
0.356

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CCNC(=O)CC1(CC(=O)Nc2cccc(Cl)c2)C(=O)Nc2ccccc21

MIC-UNK-10ba69b4-2
0.353

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O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1

WAR-XCH-b0339bbe-20
0.348

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O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1

WAR-XCH-79d12f6e-10
0.348

View
C=C(C(=O)Nc1cccc(Cl)c1)c1cccnc1

BEN-DND-61647d40-20
0.347

View
Cc1cc(O)ncc1CC(=O)Nc1cccc(Cl)c1

MIC-UNK-66895286-4
0.347

View
O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1

AAR-UNI-c25c2f1e-65
0.347

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C=CS(=O)(=O)CN(C(=O)Nc1cccc(Cl)c1)c1cncnc1

SEA-TRI-5a552082-1
0.346

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O=C(Nc1cccc(Cl)c1)Nc1nccc2[nH]ncc12

JAG-UCB-cedd89ab-7
0.346

View
O=C(Cc1cncc2cnccc12)Nc1cccc(Cl)c1

BEN-DND-61647d40-15
0.346

View
O=C(Cc1cnc(O)c2ccccc12)Nc1cccc(Cl)c1

MIC-UNK-66895286-5
0.346

View
O=C(Nc1cccc(Cl)c1)Nc1cnccc1CCNC(=O)NC1CCCCC1

DAR-DIA-03336633-3
0.344

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N#CC(C(=O)Nc1ccccc1)C(=O)c1cccc(Cl)c1

JOH-UNI-c7afdb96-4
0.342

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O=C(Nc1cccc(Cl)c1)Nc1ncnc2[nH]ncc12

JAG-UCB-cedd89ab-6
0.342

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O=C(Cc1cncc2ccccc12)Nc1cccc(Cl)c1

PET-UNK-8922bd3c-1
0.342

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C=CC(=O)CN(C(=O)Nc1cccc(Cl)c1)c1cncnc1

SEA-TRI-2dd971ce-1
0.342

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O=C(NCCc1cncc(Nc2ccccc2Nc2ccccc2)c1)Nc1ccccc1

WES-WAB-6f418dc2-1
0.341

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CC(CNc1cncc(CCNC(=O)Nc2ccccc2)c1)Nc1ccccc1

WES-WAB-2b40d25a-1
0.341

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

SID-ELM-8b394441-5
0.338

View
Nc1cn(CC(=O)Nc2cccc(Cl)c2)nn1

JAG-UCB-252a2f58-1
0.338

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

SID-ELM-8b394441-7
0.338

View
O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1

JIN-POS-6dc588a4-1
0.333

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O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-52
0.333

View
O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-13
0.333

View
N#CC(C(=O)Nc1cccc(Cl)c1)C(=O)c1cccs1

JOH-UNI-c7afdb96-5
0.333

View
O=C(Cn1ncc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-11
0.333

View
O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-02317c5c-11
0.333

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

TAT-ENA-80bfd3e5-23
0.333

View
O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

MAT-POS-bfb445d4-1
0.329

View
O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-12
0.329

View
O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

MAT-POS-3b92565d-14
0.329

View
O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-02317c5c-12
0.329

View
CNc1cnc(Cl)c(NC(=O)Nc2ccccc2)c1

SID-ELM-8b394441-6
0.329

View
O=C1CC[C@@H](C(=O)Nc2cccc(Cl)c2)CN1

JAG-UCB-ef2c0e8e-10
0.329

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C[S+]([O-])CC1(CC(=O)Nc2cccc(Cl)c2)C(=O)Nc2ccccc21

MIC-UNK-8373f97b-3
0.326

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O=C(CNC(=O)Nc1ccccc1)NCc1ccc(Cn2cccn2)cc1

AAR-UNI-c25c2f1e-64
0.325

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O=C(Cc1cncc2ccncc12)Nc1cccc(Cl)c1

BEN-DND-61647d40-16
0.325

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

AAR-UNI-c25c2f1e-75
0.325

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

SID-ELM-b654bfa2-3
0.324

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CNc1cncc(NC(=O)Nc2ccccc2)c1

SID-ELM-2583a2cd-6
0.324

View
O=C(Nc1ccccc1)NS(=O)(=O)c1c(F)cccc1F

WAR-XCH-79d12f6e-3
0.324

View
O=C(Nc1ccccc1)c1cc(Cl)ccc1O

CHR-SOS-7098f804-7
0.324

View
NC(=O)NC1(CC(=O)Nc2cccc(Cl)c2)C(=O)Nc2ccccc21

MIC-UNK-8373f97b-1
0.321

View
O=C(Cn1c(=O)[nH]c2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-14
0.321

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CC(=O)NC(Cc1ccc(O)cc1)C(=O)Nc1cccc(Cl)c1

TRY-UNI-9f475305-11
0.321

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O=C(Nc1ccccc1)Nc1cccnc1Cl

SID-ELM-8b394441-3
0.319

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CC(C)NC(=O)CC1(CC(=O)Nc2cccc(Cl)c2)C(=O)Nc2ccccc21

MIC-UNK-10ba69b4-3
0.318

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

GIA-UNK-3f36037a-7
0.317

View
O=C(Nc1cccc(Cl)c1)[C@@]1(c2cccnc2)CO1

BEN-DND-61647d40-19
0.316

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CCNc1ccc(C#N)cc1NC(=O)Nc1ccccc1

PET-SGC-0f1d26ed-2
0.316

View
O=C(CC1(CC(=O)NC2CC2)C(=O)Nc2ccccc21)Nc1cccc(Cl)c1

MIC-UNK-10ba69b4-1
0.315

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CC(=O)NCC(C(=O)Nc1cccc(Cl)c1)c1cncc2ccccc12

NAU-LAT-4ce8bf23-1
0.311

View
O=C(Cc1cccc(Cl)c1)Nc1ccns1

PET-UNK-158bee2a-2
0.310

View
O=C(CNC(=O)N1CCN(C(=O)Nc2cccc(Cl)c2)CC1)N1CCOCC1

LUI-IND-a1be81af-2
0.310

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Nc1cncc(NC(=O)Nc2ccccc2)c1

SID-ELM-2583a2cd-5
0.309

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

GIA-UNK-3f36037a-4
0.309

View
O=C(Nc1ccccc1)Nc1cnccc1Sc1ccc(Cl)cc1

WIL-UNI-5578df48-9
0.309

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CCNc1ccc(F)c(Cc2cc(NCC(=O)Nc3cccc(Cl)c3)ccc2Cl)n1

BEN-VAN-ed886787-18
0.309

View
O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11
0.308

View
CCNC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-17
0.303

View
O=C(Cc1cccc(Cl)c1)Nc1cccnc1

EDG-MED-0da5ad92-2
0.301

View
O=C(CNC(=O)NCCNC(=O)c1cccc(F)c1)Nc1ccccc1

AAR-UNI-c25c2f1e-39
0.301

View
O=C(Nc1ccccc1)Nc1cccnc1F

SID-ELM-8b394441-1
0.300

View
O=C(Nc1cccc(Cl)c1)Nc1cncc(CC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1

ABB-MCD-f549d731-1
0.300

View
O=C(NCCl)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-18
0.299

View
Cc1cccc(NC(=O)NCCC(=O)NCc2ccccn2)c1

AAR-UNI-c25c2f1e-98
0.298

View
Nc1cnc(F)c(NC(=O)Nc2ccccc2)c1

SID-ELM-b654bfa2-1
0.297

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

NIM-UNI-6eebfcd4-1
0.296

View
CN(C)c1cncc(NC(=O)Nc2ccccc2)c1

SID-ELM-2583a2cd-7
0.296

View

Discussion:

Contributor: Aaron Frank, University of Michigan - Thu, 19 Aug 2021 16:50:34 +0000