ID: ALA1164953

Max Phase: Preclinical

Molecular Formula: C9H14N3O9P

Molecular Weight: 339.20

Molecule Type: Small molecule

Representations

Synonyms (1): pyrazofurin-5'-monophosphate
Synonyms from Alternative Forms(1):

Canonical SMILES:  NC(=O)c1[nH]nc([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1O

Standard InChI:  InChI=1S/C9H14N3O9P/c10-9(16)4-6(14)3(11-12-4)8-7(15)5(13)2(21-8)1-20-22(17,18)19/h2,5,7-8,13-15H,1H2,(H2,10,16)(H,11,12)(H2,17,18,19)/t2-,5-,7-,8+/m1/s1

Standard InChI Key:  CUHDHRMGDRLFLH-FLLFQEBCSA-N

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

Properties

Molecular Weight: 339.20

Molecular Weight (Monoisotopic): 339.0468

AlogP: -2.51

#Rotatable Bonds: 5

Polar Surface Area: 208.45

Molecular Species: ACID

HBA: 8

HBD: 7

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.23

CX Basic pKa:

CX LogP: -2.81

CX LogD: -7.59

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.28

Np Likeness Score: 0.96

References

1. Meza-Avina ME, Wei L, Liu Y, Poduch E, Bello AM, Mishra RK, Pai EF, Kotra LP..  (2010)  Structural determinants for the inhibitory ligands of orotidine-5'-monophosphate decarboxylase.,  18  (11): [PMID:20452222] [10.1016/j.bmc.2010.04.017]

Source

Source(1):

• Scientific Literature