ID: ALA5267750

Max Phase: Preclinical

Molecular Formula: C26H16N4O5

Molecular Weight: 464.44

Representations

Canonical SMILES:  O=c1oc2ccccc2c2c1C(c1ccccc1)c1c(Nc3ccc([N+](=O)[O-])cc3)ncnc1O2

Standard InChI:  InChI=1S/C26H16N4O5/c31-26-21-20(15-6-2-1-3-7-15)22-24(29-16-10-12-17(13-11-16)30(32)33)27-14-28-25(22)35-23(21)18-8-4-5-9-19(18)34-26/h1-14,20H,(H,27,28,29)

Standard InChI Key:  LRXYFFIETARMFH-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: 464.44

Molecular Weight (Monoisotopic): 464.1121

AlogP: 5.52

#Rotatable Bonds: 4

Polar Surface Area: 120.39

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.95

CX Basic pKa: 3.82

CX LogP: 4.90

CX LogD: 4.90

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.21

Np Likeness Score: -0.75

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