ID: ALA4858351

Max Phase: Preclinical

Molecular Formula: C18H15N5O2

Molecular Weight: 333.35

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC(=O)Nc1ccc(-n2ncc(-c3ccc(C#N)cc3)c2O)nc1

Standard InChI:  InChI=1S/C18H15N5O2/c1-2-17(24)22-14-7-8-16(20-10-14)23-18(25)15(11-21-23)13-5-3-12(9-19)4-6-13/h3-8,10-11,25H,2H2,1H3,(H,22,24)

Standard InChI Key:  PMYJNKKMLWTZIE-UHFFFAOYSA-N

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

Properties

Molecular Weight: 333.35

Molecular Weight (Monoisotopic): 333.1226

AlogP: 2.86

#Rotatable Bonds: 4

Polar Surface Area: 103.83

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.83

CX Basic pKa: 1.15

CX LogP: 2.66

CX LogD: 1.05

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.76

Np Likeness Score: -2.17

References

1. Sabnis RW..  (2021)  Novel Compounds as PHD Inhibitors for Treating Heart, Lung, Liver, and Kidney Diseases.,  12  (12.0): [PMID:34917238] [10.1021/acsmedchemlett.1c00570]

Source

Source(1):

• Scientific Literature