ID: ALA4855798

Max Phase: Preclinical

Molecular Formula: C20H20N6

Molecular Weight: 344.42

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)CCCNc1ccc2cc(C#N)c3nc4cccnc4n3c2c1

Standard InChI:  InChI=1S/C20H20N6/c1-25(2)10-4-9-22-16-7-6-14-11-15(13-21)19-24-17-5-3-8-23-20(17)26(19)18(14)12-16/h3,5-8,11-12,22H,4,9-10H2,1-2H3

Standard InChI Key:  QSHSKEJBDLZNPV-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: 344.42

Molecular Weight (Monoisotopic): 344.1749

AlogP: 3.27

#Rotatable Bonds: 5

Polar Surface Area: 69.25

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.40

CX LogP: 1.74

CX LogD: -0.25

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.56

Np Likeness Score: -1.70

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