2-((1-(Cyclohexylmethyl)-1H-pyrazol-4-yl)oxy)pyrido[3,4-d]-pyrimidin-4(3H)-one

ID: ALA3771198

Chembl Id: CHEMBL3771198

PubChem CID: 136053677

Max Phase: Preclinical

Molecular Formula: C17H19N5O2

Molecular Weight: 325.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1[nH]c(Oc2cnn(CC3CCCCC3)c2)nc2cnccc12

Standard InChI:  InChI=1S/C17H19N5O2/c23-16-14-6-7-18-9-15(14)20-17(21-16)24-13-8-19-22(11-13)10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H,20,21,23)

Standard InChI Key:  IALMMJCSQDGXBB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3771198

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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: 325.37

Molecular Weight (Monoisotopic): 325.1539

AlogP: 2.89

#Rotatable Bonds: 4

Polar Surface Area: 85.69

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.00

CX Basic pKa: 2.34

CX LogP: 2.38

CX LogD: 2.29

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.80

Np Likeness Score: -0.82

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