ID: ALA4529707

Max Phase: Preclinical

Molecular Formula: C19H13N5

Molecular Weight: 311.35

Molecule Type: Unknown

Representations

Canonical SMILES:  c1ccc2[nH]c(-c3ccc(-c4nc5ccccc5[nH]4)nc3)nc2c1

Standard InChI:  InChI=1S/C19H13N5/c1-2-6-14-13(5-1)21-18(22-14)12-9-10-17(20-11-12)19-23-15-7-3-4-8-16(15)24-19/h1-11H,(H,21,22)(H,23,24)

Standard InChI Key:  OMQJEAZMZBCUHX-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: 311.35

Molecular Weight (Monoisotopic): 311.1171

AlogP: 4.17

#Rotatable Bonds: 2

Polar Surface Area: 70.25

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.38

CX Basic pKa: 4.92

CX LogP: 3.76

CX LogD: 3.76

Aromatic Rings: 5

Heavy Atoms: 24

QED Weighted: 0.51

Np Likeness Score: -0.94

References

1. Ling T, Maier J, Das S, Budhraja A, Bassett R, Potts MB, Shelat A, Rankovic Z, Opferman JT, Rivas F..  (2019)  Identification of substituted 5-membered heterocyclic compounds as potential anti-leukemic agents.,  164  [PMID:30611980] [10.1016/j.ejmech.2018.12.059]

Source

Source(1):

• Scientific Literature