Propionic acid 5-(4-amino-2-oxo-2H-pyrimidin-1-yl)-2-hydroxymethyl-tetrahydro-furan-3-yl ester

ID: ALA3143488

Chembl Id: CHEMBL3143488

PubChem CID: 90663486

Max Phase: Preclinical

Molecular Formula: C12H17N3O5

Molecular Weight: 283.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(=O)O[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1CO

Standard InChI:  InChI=1S/C12H17N3O5/c1-2-11(17)20-7-5-10(19-8(7)6-16)15-4-3-9(13)14-12(15)18/h3-4,7-8,10,16H,2,5-6H2,1H3,(H2,13,14,18)/t7-,8+,10+/m0/s1

Standard InChI Key:  QQALDPVMMADKKY-QXFUBDJGSA-N

Alternative Forms

1. Parent:

   

   ALA3143488

   [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] propanoate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 283.28

Molecular Weight (Monoisotopic): 283.1168

AlogP: -0.57

#Rotatable Bonds: 4

Polar Surface Area: 116.67

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -0.76

CX LogD: -0.76

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.71

Np Likeness Score: 1.28

References

1. Hampton A, Chawla RR, Kappler F..  (1982)  Species- or isozyme-specific enzyme inhibitors. 5. Differential effects of thymidine substituents on affinity for rat thymidine kinase isozymes.,  25  (6): [PMID:7097717] [10.1021/jm00348a007]

Source

Source(1):

• Scientific Literature