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

ID: ALA5272483

Chembl Id: CHEMBL5272483

Max Phase: Preclinical

Molecular Formula: C15H12ClN3O4S

Molecular Weight: 365.80

Names and Identifiers

Canonical SMILES:  COC(=O)C1=C(N)Oc2[nH]c(=S)[nH]c(=O)c2C1c1ccccc1Cl

Standard InChI:  InChI=1S/C15H12ClN3O4S/c1-22-14(21)9-8(6-4-2-3-5-7(6)16)10-12(20)18-15(24)19-13(10)23-11(9)17/h2-5,8H,17H2,1H3,(H2,18,19,20,24)

Standard InChI Key:  JJCPWEHGOIAVQU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5272483

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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: 365.80

Molecular Weight (Monoisotopic): 365.0237

AlogP: 1.95

#Rotatable Bonds: 2

Polar Surface Area: 110.20

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.80

CX Basic pKa:

CX LogP: 2.14

CX LogD: 2.00

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.55

Np Likeness Score: -1.05

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