ID: ALA5283511

Max Phase: Preclinical

Molecular Formula: C23H20N8O3

Molecular Weight: 456.47

Representations

Canonical SMILES:  Cc1nn(-c2ccccc2)c(-n2ccnc2)c1C1C(C#N)=C(N)Oc2c1c(=O)n(C)c(=O)n2C

Standard InChI:  InChI=1S/C23H20N8O3/c1-13-16(20(30-10-9-26-12-30)31(27-13)14-7-5-4-6-8-14)17-15(11-24)19(25)34-22-18(17)21(32)28(2)23(33)29(22)3/h4-10,12,17H,25H2,1-3H3

Standard InChI Key:  BLLWTLZWXUSQHE-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: 456.47

Molecular Weight (Monoisotopic): 456.1658

AlogP: 0.98

#Rotatable Bonds: 3

Polar Surface Area: 138.68

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.86

CX LogP: 1.01

CX LogD: 1.00

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.48

Np Likeness Score: -1.66

References

1. Elattar KM, El-Khateeb AY, Hamed SE..  (2022)  Insights into the recent progress in the medicinal chemistry of pyranopyrimidine analogs.,  13  (5.0): [PMID:35694689] [10.1039/d2md00076h]

Source

Source(1):

• Scientific Literature