ID: ALA4854202

Max Phase: Preclinical

Molecular Formula: C19H17N5

Molecular Weight: 315.38

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)CNc1c(C#N)c2nc3cccnc3n2c2ccccc12

Standard InChI:  InChI=1S/C19H17N5/c1-12(2)11-22-17-13-6-3-4-8-16(13)24-18(14(17)10-20)23-15-7-5-9-21-19(15)24/h3-9,12,22H,11H2,1-2H3

Standard InChI Key:  KSRJHNOCCZBSHR-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: 315.38

Molecular Weight (Monoisotopic): 315.1484

AlogP: 3.98

#Rotatable Bonds: 3

Polar Surface Area: 66.01

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.34

CX LogP: 2.91

CX LogD: 2.91

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.62

Np Likeness Score: -1.29

References

1. Lončar B, Perin N, Mioč M, Boček I, Grgić L, Kralj M, Tomić S, Stojković MR, Hranjec M..  (2021)  Novel amino substituted tetracyclic imidazo[4,5-b]pyridine derivatives: Design, synthesis, antiproliferative activity and DNA/RNA binding study.,  217  [PMID:33751978] [10.1016/j.ejmech.2021.113342]

Source

Source(1):

• Scientific Literature