N-(3-((methyl(2-(1-(4-oxo-3,4-dihydropyrido[3,4-d]pyrimidin-8-yl)-1H-pyrazol-4-yl)ethyl)amino)methyl)phenyl)acrylamide

ID: ALA5277129

Chembl Id: CHEMBL5277129

Max Phase: Preclinical

Molecular Formula: C23H23N7O2

Molecular Weight: 429.48

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1cccc(CN(C)CCc2cnn(-c3nccc4c(=O)[nH]cnc34)c2)c1

Standard InChI:  InChI=1S/C23H23N7O2/c1-3-20(31)28-18-6-4-5-16(11-18)13-29(2)10-8-17-12-27-30(14-17)22-21-19(7-9-24-22)23(32)26-15-25-21/h3-7,9,11-12,14-15H,1,8,10,13H2,2H3,(H,28,31)(H,25,26,32)

Standard InChI Key:  CEGMXGCEQZMHBD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5277129

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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: 429.48

Molecular Weight (Monoisotopic): 429.1913

AlogP: 2.30

#Rotatable Bonds: 8

Polar Surface Area: 108.80

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.04

CX Basic pKa: 8.53

CX LogP: 1.97

CX LogD: 0.97

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.42

Np Likeness Score: -1.54

References

1. Fu YD, Huang MJ, Guo JW, You YZ, Liu HM, Huang LH, Yu B..  (2020)  Targeting histone demethylase KDM5B for cancer treatment.,  208  [PMID:32883639] [10.1016/j.ejmech.2020.112760]

2. Yang GJ, Wu J, Miao L, Zhu MH, Zhou QJ, Lu XJ, Lu JF, Leung CH, Ma DL, Chen J..  (2021)  Pharmacological inhibition of KDM5A for cancer treatment.,  226  [PMID:34555614] [10.1016/j.ejmech.2021.113855]

Source

Source(1):

• Scientific Literature