methyl 7-amino-5-(4-hydroxyphenyl)-4-oxo-2-thioxo-2,3,4,5-tetrahydro-1H-pyrano[2,3-d]pyrimidine-6-carboxylate

ID: ALA5272065

Chembl Id: CHEMBL5272065

Max Phase: Preclinical

Molecular Formula: C15H13N3O5S

Molecular Weight: 347.35

Names and Identifiers

Canonical SMILES:  COC(=O)C1=C(N)Oc2[nH]c(=S)[nH]c(=O)c2C1c1ccc(O)cc1

Standard InChI:  InChI=1S/C15H13N3O5S/c1-22-14(21)9-8(6-2-4-7(19)5-3-6)10-12(20)17-15(24)18-13(10)23-11(9)16/h2-5,8,19H,16H2,1H3,(H2,17,18,20,24)

Standard InChI Key:  JHZXZIONVJLEBG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5272065

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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: 347.35

Molecular Weight (Monoisotopic): 347.0576

AlogP: 1.01

#Rotatable Bonds: 2

Polar Surface Area: 130.43

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.79

CX Basic pKa:

CX LogP: 1.23

CX LogD: 1.09

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.47

Np Likeness Score: -0.50

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