ID: ALA1207358

Max Phase: Preclinical

Molecular Formula: C10H13N2O11P

Molecular Weight: 368.19

Molecule Type: Small molecule

Representations

Synonyms (1): Orotidine Monophosphate
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=C(O)c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/t4-,6-,7-,8-/m1/s1

Standard InChI Key:  KYOBSHFOBAOFBF-XVFCMESISA-N

Molecule Features

Natural Product: Yes

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: 368.19

Molecular Weight (Monoisotopic): 368.0257

AlogP: -3.04

#Rotatable Bonds: 5

Polar Surface Area: 208.61

Molecular Species: ACID

HBA: 9

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.21

CX Basic pKa:

CX LogP: -2.91

CX LogD: -9.85

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.29

Np Likeness Score: 0.91

References

1. Poduch E, Bello AM, Tang S, Fujihashi M, Pai EF, Kotra LP..  (2006)  Design of inhibitors of orotidine monophosphate decarboxylase using bioisosteric replacement and determination of inhibition kinetics.,  49  (16): [PMID:16884305] [10.1021/jm060202r]

Source

Source(1):

• Scientific Literature