2-((6-Isopropylpyridin-3-yl)oxy)pyrido[3,4-d]pyrimidin-4(3H)-one

ID: ALA3769511

Chembl Id: CHEMBL3769511

PubChem CID: 136053683

Max Phase: Preclinical

Molecular Formula: C15H14N4O2

Molecular Weight: 282.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)c1ccc(Oc2nc3cnccc3c(=O)[nH]2)cn1

Standard InChI:  InChI=1S/C15H14N4O2/c1-9(2)12-4-3-10(7-17-12)21-15-18-13-8-16-6-5-11(13)14(20)19-15/h3-9H,1-2H3,(H,18,19,20)

Standard InChI Key:  PLQDLMAFBDRQSK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3769511

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 282.30

Molecular Weight (Monoisotopic): 282.1117

AlogP: 2.63

#Rotatable Bonds: 3

Polar Surface Area: 80.76

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.03

CX Basic pKa: 3.97

CX LogP: 1.99

CX LogD: 1.91

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.80

Np Likeness Score: -0.59

References

1. Westaway SM, Preston AG, Barker MD, Brown F, Brown JA, Campbell M, Chung CW, Drewes G, Eagle R, Garton N, Gordon L, Haslam C, Hayhow TG, Humphreys PG, Joberty G, Katso R, Kruidenier L, Leveridge M, Pemberton M, Rioja I, Seal GA, Shipley T, Singh O, Suckling CJ, Taylor J, Thomas P, Wilson DM, Lee K, Prinjha RK..  (2016)  Cell Penetrant Inhibitors of the KDM4 and KDM5 Families of Histone Lysine Demethylases. 2. Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives.,  59  (4): [PMID:26771203] [10.1021/acs.jmedchem.5b01538]

Source

Source(1):

• Scientific Literature