ID: ALA5285331

Max Phase: Preclinical

Molecular Formula: C18H17N5O

Molecular Weight: 319.37

Representations

Canonical SMILES:  COc1nc(N)nc(Nc2ccccc2)c1/N=C/c1ccccc1

Standard InChI:  InChI=1S/C18H17N5O/c1-24-17-15(20-12-13-8-4-2-5-9-13)16(22-18(19)23-17)21-14-10-6-3-7-11-14/h2-12H,1H3,(H3,19,21,22,23)/b20-12+

Standard InChI Key:  QWDNXYYTTMDEKK-UDWIEESQSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 319.37

Molecular Weight (Monoisotopic): 319.1433

AlogP: 3.56

#Rotatable Bonds: 5

Polar Surface Area: 85.42

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.08

CX Basic pKa: 5.89

CX LogP: 4.25

CX LogD: 4.23

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.70

Np Likeness Score: -1.05

References

1. Rojas S, Parravicini O, Vettorazzi M, Tosso R, Garro A, Gutiérrez L, Andújar S, Enriz R..  (2020)  Combined MD/QTAIM techniques to evaluate ligand-receptor interactions. Scope and limitations.,  208  [PMID:32949964] [10.1016/j.ejmech.2020.112792]

Source

Source(1):

• Scientific Literature