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

ID: ALA5275103

Chembl Id: CHEMBL5275103

Max Phase: Preclinical

Molecular Formula: C13H10N4O4S

Molecular Weight: 318.31

Names and Identifiers

Canonical SMILES:  CONC1=C(C#N)Oc2[nH]c(=O)[nH]c(=O)c2C1c1cccs1

Standard InChI:  InChI=1S/C13H10N4O4S/c1-20-17-10-6(5-14)21-12-9(11(18)15-13(19)16-12)8(10)7-3-2-4-22-7/h2-4,8,17H,1H3,(H2,15,16,18,19)

Standard InChI Key:  ZANUPJHEYNEHIU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5275103

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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: 318.31

Molecular Weight (Monoisotopic): 318.0423

AlogP: 0.54

#Rotatable Bonds: 3

Polar Surface Area: 120.00

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.37

CX Basic pKa: ┄

CX LogP: -0.07

CX LogD: -0.11

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.71

Np Likeness Score: -1.06

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