ID: ALA5277741

Max Phase: Preclinical

Molecular Formula: C18H13N5O

Molecular Weight: 315.34

Representations

Canonical SMILES:  O=C(Nc1ccccc1)c1cnn2c(-c3ccccn3)ccnc12

Standard InChI:  InChI=1S/C18H13N5O/c24-18(22-13-6-2-1-3-7-13)14-12-21-23-16(9-11-20-17(14)23)15-8-4-5-10-19-15/h1-12H,(H,22,24)

Standard InChI Key:  AGLAAHVOUDDTDQ-UHFFFAOYSA-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: 315.34

Molecular Weight (Monoisotopic): 315.1120

AlogP: 3.04

#Rotatable Bonds: 3

Polar Surface Area: 72.18

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.83

CX Basic pKa: 3.31

CX LogP: 2.48

CX LogD: 2.48

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.63

Np Likeness Score: -1.94

References

1. Hammouda MM, Gaffer HE, Elattar KM..  (2022)  Insights into the medicinal chemistry of heterocycles integrated with a pyrazolo[1,5-a]pyrimidine scaffold.,  13  (10.0): [PMID:36325400] [10.1039/d2md00192f]

Source

Source(1):

• Scientific Literature