(3R*,4R*)-N-Cyclopentyl-4-((3-methyl-2-oxo-1,2-dihydro-1,7-naphthyridin-8-yl)amino)piperidine-3-carboxamide

ID: ALA4760227

Chembl Id: CHEMBL4760227

PubChem CID: 162657412

Max Phase: Preclinical

Molecular Formula: C20H27N5O2

Molecular Weight: 369.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3C(=O)NC3CCCC3)c2[nH]c1=O

Standard InChI:  InChI=1S/C20H27N5O2/c1-12-10-13-6-9-22-18(17(13)25-19(12)26)24-16-7-8-21-11-15(16)20(27)23-14-4-2-3-5-14/h6,9-10,14-16,21H,2-5,7-8,11H2,1H3,(H,22,24)(H,23,27)(H,25,26)/t15-,16-/m1/s1

Standard InChI Key:  KAJVIXPYLAGRLE-HZPDHXFCSA-N

Alternative Forms

1. Parent:

   

   ALA4760227

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 369.47

Molecular Weight (Monoisotopic): 369.2165

AlogP: 1.68

#Rotatable Bonds: 4

Polar Surface Area: 98.91

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.99

CX Basic pKa: 9.25

CX LogP: 0.86

CX LogD: -0.99

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.66

Np Likeness Score: -0.56

References

1. Watson RJ,Bamborough P,Barnett H,Chung CW,Davis R,Gordon L,Grandi P,Petretich M,Phillipou A,Prinjha RK,Rioja I,Soden P,Werner T,Demont EH.  (2020)  GSK789: A Selective Inhibitor of the First Bromodomains (BD1) of the Bromo and Extra Terminal Domain (BET) Proteins.,  63  (17): [PMID:32691589] [10.1021/acs.jmedchem.0c00614]

Source

Source(1):

• Scientific Literature