7-amino-5-(3-bromophenyl)-2,4-dioxo-2,3,4,5-tetrahydro-1H-pyrano[2,3-d]pyrimidine-6-carbonitrile

ID: ALA5269929

Chembl Id: CHEMBL5269929

Max Phase: Preclinical

Molecular Formula: C14H9BrN4O3

Molecular Weight: 361.16

Names and Identifiers

Canonical SMILES:  N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2C1c1cccc(Br)c1

Standard InChI:  InChI=1S/C14H9BrN4O3/c15-7-3-1-2-6(4-7)9-8(5-16)11(17)22-13-10(9)12(20)18-14(21)19-13/h1-4,9H,17H2,(H2,18,19,20,21)

Standard InChI Key:  AXQIOAGDEBGCTE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5269929

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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: 361.16

Molecular Weight (Monoisotopic): 359.9858

AlogP: 1.04

#Rotatable Bonds: 1

Polar Surface Area: 124.76

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.49

CX Basic pKa: 1.31

CX LogP: 1.26

CX LogD: 1.23

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.70

Np Likeness Score: -1.32

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