5-amino-2-(3-amino-5-oxo-2,5-dihydro-1H-pyrazol-1-yl)-4-(4-chlorophenyl)-7-oxo-4a,7-dihydro-4H-pyrano[2,3-d]pyrimidine-6-carbonitrile

ID: ALA5284873

Chembl Id: CHEMBL5284873

Max Phase: Preclinical

Molecular Formula: C17H12ClN7O3

Molecular Weight: 397.78

Names and Identifiers

Canonical SMILES:  N#CC1=C(N)C2C(=NC(n3[nH]c(N)cc3=O)=NC2c2ccc(Cl)cc2)OC1=O

Standard InChI:  InChI=1S/C17H12ClN7O3/c18-8-3-1-7(2-4-8)14-12-13(21)9(6-19)16(27)28-15(12)23-17(22-14)25-11(26)5-10(20)24-25/h1-5,12,14,24H,20-21H2

Standard InChI Key:  QLKDCGAGMOITRM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5284873

   ---

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: 397.78

Molecular Weight (Monoisotopic): 397.0690

AlogP: 0.68

#Rotatable Bonds: 1

Polar Surface Area: 164.64

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.17

CX Basic pKa: 0.27

CX LogP: 0.31

CX LogD: -0.07

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.60

Np Likeness Score: -0.56

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