N-(2-aminophenyl)-4-((2-chloro-6-(methylamino)-9H-purin-9-yl)methyl)benzamide

ID: ALA5186622

Chembl Id: CHEMBL5186622

PubChem CID: 163215942

Max Phase: Preclinical

Molecular Formula: C20H18ClN7O

Molecular Weight: 407.87

Names and Identifiers

Canonical SMILES:  CNc1nc(Cl)nc2c1ncn2Cc1ccc(C(=O)Nc2ccccc2N)cc1

Standard InChI:  InChI=1S/C20H18ClN7O/c1-23-17-16-18(27-20(21)26-17)28(11-24-16)10-12-6-8-13(9-7-12)19(29)25-15-5-3-2-4-14(15)22/h2-9,11H,10,22H2,1H3,(H,25,29)(H,23,26,27)

Standard InChI Key:  KWLQOVHDALHTOO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5186622

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 407.87

Molecular Weight (Monoisotopic): 407.1261

AlogP: 3.40

#Rotatable Bonds: 5

Polar Surface Area: 110.75

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.28

CX LogP: 2.89

CX LogD: 2.89

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.35

Np Likeness Score: -1.22

References

1. Mao PT, He WB, Mai X, Feng LH, Li N, Liao YJ, Zhu CS, Li J, Chen T, Liu SH, Zhang QM, He L..  (2022)  Synthesis and biological evaluation of aminobenzamides containing purine moiety as class I histone deacetylases inhibitors.,  56  [PMID:35041998] [10.1016/j.bmc.2021.116599]

Source

Source(1):

• Scientific Literature