ID: ALA1765121

Max Phase: Preclinical

Molecular Formula: C10H19FN5O8P

Molecular Weight: 353.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  N.N.NC(=O)c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](CP(=O)(O)O)[C@@H](O)[C@H]1F

Standard InChI:  InChI=1S/C10H13FN3O8P.2H3N/c11-6-7(16)4(2-23(19,20)21)22-9(6)14-3(8(12)17)1-5(15)13-10(14)18;;/h1,4,6-7,9,16H,2H2,(H2,12,17)(H,13,15,18)(H2,19,20,21);2*1H3/t4-,6-,7-,9-;;/m1../s1

Standard InChI Key:  WNZZUYVYHZHMRA-MEPLFQJNSA-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: 353.20

Molecular Weight (Monoisotopic): 353.0424

AlogP: -2.59

#Rotatable Bonds: 4

Polar Surface Area: 184.94

Molecular Species: ACID

HBA: 7

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.77

CX Basic pKa:

CX LogP: -3.35

CX LogD: -5.71

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.36

Np Likeness Score: 0.11

References

1. Lewis M, Meza-Avina ME, Wei L, Crandall IE, Bello AM, Poduch E, Liu Y, Paige CJ, Kain KC, Pai EF, Kotra LP..  (2011)  Novel interactions of fluorinated nucleotide derivatives targeting orotidine 5'-monophosphate decarboxylase.,  54  (8): [PMID:21417464] [10.1021/jm101642g]

Source

Source(1):

• Scientific Literature