Molecule Details

NAU-LAT-a5c7d7cb-13 View Submission
O=C(Cc1cccc(Cl)c1)NC1C(=O)Nc2ccccc21
Duplicate Ugi Assayed Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Cc1cccc(Cl)c1)NC1C(=O)Nc2ccccc21
MW: 300.07
Fraction sp3: 0.12
HBA: 2
HBD: 2
Rotatable Bonds: 3
TPSA: 58.2
cLogP: 2.69
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
MolPort: MolPort-047-554-482
Activity Data
IC50 (µM) - Fluorescence: 99.5
IC50 (µM) - RapidFire: 99.0
Order Status
Ordered: 2020-08-12
Synthesis Location: enamine
Shipped: 2020-09-01

O=C(Cc1cccc(Cl)c1)Nc1cncc2ccccc12

ADA-UCB-6c2cb422-1

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O=C(Nc1cncc2ccccc12)N(CCC1CCCCC1)c1cccc(Cl)c1

EDJ-MED-c314995a-1

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CC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-93268d01-8

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O=C(Cc1cccc(Cl)c1)NC1C(=O)Nc2ccccc21

NAU-LAT-a5c7d7cb-13
1.000

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O=C(Cc1cccc(Cl)c1)NC1C(=O)Nc2ccccc21

ALP-POS-90e38439-1
1.000

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O=C(Cc1cccc(Cl)c1)NC1C(=O)Nc2ccccc21

VLA-UCB-1dbca3b4-1
1.000

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)c2ccccc2N1

NAU-LAT-a5c7d7cb-14
0.568

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)c2ccccc2N1

ROB-UNI-daaf9793-2
0.568

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O=C(Cc1cccc(Cl)c1)NC1C(=O)NCc2ccccc21

RUB-POS-1325a9ea-7
0.560

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CC1(C)Nc2ccccc2C1NC(=O)Cc1cccc(Cl)c1

RUB-POS-1325a9ea-24
0.527

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)C(=O)N1

MIC-UNK-fc94cdb5-1
0.479

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O=C(Cc1cccc(Cl)c1)NC1CCNC1=O

MIC-UNK-42806bd5-1
0.465

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O=C(Cc1cccc(Cl)c1)NC1CCNC1=O

ALP-POS-90e38439-2
0.465

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O=C(Cc1cccc(Cl)c1)N[C@H]1CCNC1=O

MAT-POS-500ca5bf-2
0.465

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O=C(Cc1cccc(Cl)c1)NC1CC(=O)c2ccccc21

ALP-POS-8b8a49e1-6
0.455

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O=C(Cc1cccc(Cl)c1)NC1CC(=O)c2ccccc21

RUB-POS-1325a9ea-16
0.455

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)CN1

ALP-POS-8b8a49e1-5
0.438

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)CN1

MIC-UNK-42806bd5-2
0.438

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)CN1

ALP-POS-90e38439-3
0.438

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O=C(Cc1cccc(Cl)c1)NC1CCCNC1=O

MIC-UNK-4c7b8ba7-1
0.434

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O=C(Cc1cccc(Cl)c1)NC1CNCc2ccccc21

RUB-POS-1325a9ea-6
0.432

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O=C1CCC(NC(=O)Cc2cccc(Cl)c2)C1

ALP-POS-8b8a49e1-7
0.431

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CC1CCNC(=O)C1NC(=O)Cc1cccc(Cl)c1

MAT-POS-0bc33984-1
0.429

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O=C(Cc1cccc(Cl)c1)N[C@@H]1COCc2ccccc21

PET-UNK-f92d7c0c-8
0.425

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O=C(Cc1cccc(Cl)c1)NC1COCc2ccccc21

RUB-POS-1325a9ea-20
0.425

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O=C(Cc1cccc(Cl)c1)N[C@H]1COCc2ccccc21

PET-UNK-f92d7c0c-2
0.425

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)CCN1

ALP-POS-8b8a49e1-8
0.416

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O=C(Cc1cccc(Cl)c1)NC1C(=O)NC2CCCC21

MIC-UNK-8373f97b-5
0.412

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O=C(Cc1cccc(Cl)c1)NC1CS(=O)(=O)Cc2ccccc21

RUB-POS-1325a9ea-21
0.410

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O=C(Cc1cccc(Cl)c1)NC1CN2CCC1CC2

MIC-UNK-13557a72-1
0.408

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O=C(Cc1cccc(Cl)c1)NC1C(=O)NC2CCCCC21

MIC-UNK-8373f97b-4
0.407

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O=C(Cc1cccc(Cl)c1)N[C@H]1CCOC1

PET-UNK-f92d7c0c-5
0.405

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O=C(Cc1cccc(Cl)c1)N[C@@H]1CCOC1

PET-UNK-f92d7c0c-4
0.405

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O=C(Cc1cccc(Cl)c1)NC1CC(=O)c2ccccc2C1

ROB-UNI-daaf9793-4
0.390

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O=C(Cc1cccc(Cl)c1)N[C@@H]1CCCOC1

PET-UNK-f92d7c0c-1
0.390

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O=C(Cc1cccc(Cl)c1)N[C@H]1CCCOC1

PET-UNK-f92d7c0c-6
0.390

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NC(=O)CC1(NC(=O)Cc2cccc(Cl)c2)C(=O)Nc2ccccc21

MIC-UNK-8373f97b-2
0.388

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CC1(NC(=O)Cc2cccc(Cl)c2)CCNC1=O

MAT-POS-0bc33984-2
0.385

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O=C(Cc1cccc(Cl)c1)Nc1c[nH]c(=O)c2ccccc12

JOH-UNI-6fede743-3
0.378

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O=C(Cc1cccc(Cl)c1)Nc1c[nH]c(=O)c2ccccc12

MAT-POS-bb423b95-6
0.378

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O=C(Cc1cccc(Cl)c1)Nc1c[nH]c(=O)c2ccccc12

JIN-POS-6dc588a4-19
0.378

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O=C(Cc1cccc(Cl)c1)Nn1cn[nH]c1=O

JAN-GHE-5a013bed-4
0.377

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O=C(Cc1cccc(Cl)c1)Nn1cnnc1

JAN-GHE-5a013bed-5
0.375

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Cn1cc(NC(=O)Cc2cccc(Cl)c2)c2ccccc2c1=O

MAT-POS-4211dce8-1
0.373

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CC(=O)N2

MAT-POS-f7918075-7
0.372

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CC(=O)N2

RUB-POS-1325a9ea-1
0.372

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O=C(Cc1cccc(Cl)c1)NC12CC3CC(CN(C3)C1)C2

MIC-UNK-b12b7f76-2
0.366

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O=C(Cc1cccc(Cl)c1)N1Cc2ccccc2C(O)C1

MAT-POS-7174c657-3
0.365

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O=C(Cc1cccc(Cl)c1)Nn1nncc1C1CC1

JAN-GHE-f4ca5a00-17
0.361

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O=C(Cc1cccc(Cl)c1)N1Cc2ccccc2C1

NAM-UNK-f7c77a48-3
0.360

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O=C(Cc1cccc(Cl)c1)Nc1ccns1

PET-UNK-158bee2a-2
0.360

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O=C(Cc1cccc(Cl)c1)Nc1cncnc1

JAN-GHE-5a013bed-9
0.360

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O=C(Cc1cccc(Cl)c1)Nc1cnc(F)c2ccccc12

RUB-POS-1325a9ea-17
0.357

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1O

ALP-POS-95b75b4d-6
0.354

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O=C(Cc1cccc(Cl)c1)Nc1nncn1C1CC1

NAU-LAT-e1818702-1
0.354

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O=C(Cc1cccc(Cl)c1)Nc1nncn1C1CC1

JAN-GHE-f4ca5a00-12
0.354

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O=C(Cc1cccc(Cl)c1)Nc1onc2ccccc12

VLA-UNK-4cf5aa07-2
0.354

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O=C(Cc1cccc(Cl)c1)Nc1c(O)ncc2ccccc12

JOH-UNI-6fede743-4
0.353

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O=C(Cc1cccc(Cl)c1)Nc1cc(=O)[nH]c2ccccc12

MAT-POS-e1b5ac6b-1
0.353

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O=C(Cc1cccc(Cl)c1)Nc1cc(=O)[nH]c2ccccc12

ROB-UNI-daaf9793-1
0.353

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O=C(Cc1cccc(Cl)c1)Nc1nnn[nH]1

JAN-GHE-5a013bed-11
0.351

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O=C(Cc1cccc(Cl)c1)Nc1cn[nH]c1

MIC-UNK-66895286-1
0.351

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O=C(Cc1cccc(Cl)c1)Nc1c[nH]c2ccccc12

JIN-POS-6dc588a4-5
0.349

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O=C(Cc1cccc(Cl)c1)Nc1cncn1C1CC1

PET-UNK-8df914d1-5
0.349

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N#Cc1ncc(NC(=O)Cc2cccc(Cl)c2)c2ccccc12

JIN-POS-6dc588a4-24
0.349

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O=C(Cc1cccc(Cl)c1)Nc1cn[nH]c(=O)c1C1CC1

MIC-UNK-d935700b-2
0.349

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O=C(Cc1cccc(Cl)c1)Nc1cncc(Cl)c1Cl

JAN-GHE-5a013bed-10
0.346

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Cn1nnnc1NC(=O)Cc1cccc(Cl)c1

VLA-UNK-411a133b-2
0.346

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O=C(Cc1cccc(Cl)c1)Nc1cccc2[nH]ncc12

VLA-UCB-00f2c2b3-7
0.345

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O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccccc12

EDJ-MED-c8e7a002-11
0.345

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O=C(Cc1cccc(Cl)c1)Nn1cncc1C1CC1

JAN-GHE-f4ca5a00-14
0.345

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ccccc12

ADA-UCB-6c2cb422-1
0.345

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O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccccc12

NAU-LAT-a5c7d7cb-10
0.345

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CN(C(=O)Cc1cccc(Cl)c1)[C@@H]1COCc2ccccc21

PET-UNK-f92d7c0c-9
0.344

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O=C(Cc1cccc(Cl)c1)Nc1cnns1

JAN-GHE-5a013bed-6
0.342

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O=C(Cc1cccc(Cl)c1)N1CC2CCC1C2

NAM-UNK-f7c77a48-4
0.342

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Cn1cncc1NC(=O)Cc1cccc(Cl)c1

PET-UNK-8df914d1-4
0.342

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Cn1nnc(NC(=O)Cc2cccc(Cl)c2)n1

VLA-UNK-411a133b-1
0.342

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Cc1ccc(NC(=O)Cc2cccc(Cl)c2)cn1

EDG-MED-0da5ad92-13
0.342

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Cc1nnc(NC(=O)Cc2cccc(Cl)c2)n1C

JAG-UCB-a3ef7265-15
0.342

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Cc1[nH]ncc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-21
0.342

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O=C(Cc1cccc(Cl)c1)NC1=NC(=O)c2ccccc21

RUB-POS-1325a9ea-22
0.341

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O=C(Cc1cccc(Cl)c1)Nc1snc2ccccc12

PET-UNK-158bee2a-1
0.341

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O=C(Cc1cccc(Cl)c1)Nc1snc2ccccc12

VLA-UNK-4cf5aa07-1
0.341

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O=C(Cc1cccc(Cl)c1)Nc1cnn2ccccc12

JIN-POS-6dc588a4-9
0.341

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C1CC1

ALP-POS-95b75b4d-5
0.341

View
O=C(Cc1cccc(Cl)c1)Nn1c(=O)[nH]c2ccccc21

VLA-UNK-dc1d9354-1
0.341

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C1CC1

MAT-POS-bb423b95-4
0.341

View
O=C(Cc1cccc(Cl)c1)Nc1nncs1

NAU-LAT-e1818702-10
0.338

View
O=C(Cc1cccc(Cl)c1)Nc1nncs1

JAN-GHE-5a013bed-7
0.338

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Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-14
0.338

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Cc1cnn(C)c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-49816e9b-3
0.338

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O=C1CN(C(=O)Cc2cccc(Cl)c2)Cc2ccccc21

EDJ-MED-c292668a-1
0.337

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O=C(Cc1cccc(Cl)c1)Nc1ncc2ccccn12

BEN-DND-02317c5c-9
0.337

View
O=C(Cc1cccc(Cl)c1)NC1=CC(=O)c2ccccc2C1

ROB-UNI-daaf9793-3
0.337

View
O=C(Cc1cccc(Cl)c1)Nc1ncc2ccccn12

EDJ-MED-50fe53e8-4
0.337

View
O=C(Cc1cccc(Cl)c1)Nc1nncc2ccccc12

EDJ-MED-50fe53e8-1
0.337

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2c1OCO2

EDJ-MED-a364e151-3
0.337

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O=C(Cc1cccc(Cl)c1)Nc1nncc2ccccc12

MAT-POS-3cc264b0-1
0.337

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O=C1Nc2ccccc2C1N1C(=O)CC(c2cccc(Cl)c2)C1=O

VLA-UCB-1dbca3b4-7
0.337

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O=C1CC(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c2ccccc2N1

MAT-POS-450cb4f9-1
0.337

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COc1ccc(Cl)cc1OCCNC(=O)C1C(=O)Nc2ccccc21

VLA-UNK-eaa804fd-1
0.337

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O=C(Cc1cccc(Cl)c1)Nc1cnc(C(F)F)c2ccccc12

JOH-UNI-6fede743-1
0.333

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Discussion:

Contributor: Nauris Narvaiss, Latvian Institute of Organic Synthesis - Tue, 13 Oct 2020 09:41:27 +0000