ID: ALA5272623

Max Phase: Preclinical

Molecular Formula: C25H21N3O5

Molecular Weight: 443.46

Representations

Canonical SMILES:  COc1ccc(Nc2ncnc3c2C(c2ccc(OC)cc2)c2c(cc(C)oc2=O)O3)cc1

Standard InChI:  InChI=1S/C25H21N3O5/c1-14-12-19-21(25(29)32-14)20(15-4-8-17(30-2)9-5-15)22-23(26-13-27-24(22)33-19)28-16-6-10-18(31-3)11-7-16/h4-13,20H,1-3H3,(H,26,27,28)

Standard InChI Key:  ZNVBZOAKPJVPRU-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: 443.46

Molecular Weight (Monoisotopic): 443.1481

AlogP: 4.78

#Rotatable Bonds: 5

Polar Surface Area: 95.71

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.88

CX LogP: 4.16

CX LogD: 4.16

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.41

Np Likeness Score: -0.44

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