ID: ALA5269345

Chembl Id: CHEMBL5269345

Max Phase: Preclinical

Molecular Formula: C17H11BrN4O

Molecular Weight: 367.21

Names and Identifiers

Canonical SMILES:  Cc1nc2c3c(ncn2n1)Oc1ccc2cc(Br)ccc2c1C3

Standard InChI:  InChI=1S/C17H11BrN4O/c1-9-20-16-14-7-13-12-4-3-11(18)6-10(12)2-5-15(13)23-17(14)19-8-22(16)21-9/h2-6,8H,7H2,1H3

Standard InChI Key:  HGICOFIKSZIOSK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5269345

   ---

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

Calculated Properties

Molecular Weight: 367.21

Molecular Weight (Monoisotopic): 366.0116

AlogP: 4.04

#Rotatable Bonds: 0

Polar Surface Area: 52.31

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.81

CX LogP: 4.55

CX LogD: 4.55

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.41

Np Likeness Score: -0.96

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