ID: ALA5274745

Max Phase: Preclinical

Molecular Formula: C27H18N4O5

Molecular Weight: 478.46

Representations

Canonical SMILES:  Cc1ccc(C2c3c(Nc4ccc([N+](=O)[O-])cc4)ncnc3Oc3c2c(=O)oc2ccccc32)cc1

Standard InChI:  InChI=1S/C27H18N4O5/c1-15-6-8-16(9-7-15)21-22-24(19-4-2-3-5-20(19)35-27(22)32)36-26-23(21)25(28-14-29-26)30-17-10-12-18(13-11-17)31(33)34/h2-14,21H,1H3,(H,28,29,30)

Standard InChI Key:  PKZAECFGJHMWFH-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: 478.46

Molecular Weight (Monoisotopic): 478.1277

AlogP: 5.83

#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: 5.41

CX LogD: 5.41

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.19

Np Likeness Score: -0.82

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