ID: ALA1765124

Max Phase: Preclinical

Molecular Formula: C10H17FN5O7P

Molecular Weight: 335.18

Molecule Type: Small molecule

Representations

Canonical SMILES:  N.N.N#Cc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](CP(=O)(O)O)[C@@H](O)[C@H]1F

Standard InChI:  InChI=1S/C10H11FN3O7P.2H3N/c11-7-8(16)5(3-22(18,19)20)21-9(7)14-4(2-12)1-6(15)13-10(14)17;;/h1,5,7-9,16H,3H2,(H,13,15,17)(H2,18,19,20);2*1H3/t5-,7-,8-,9-;;/m1../s1

Standard InChI Key:  KOZDRNHMBDDABC-BAZBJWKESA-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: 335.18

Molecular Weight (Monoisotopic): 335.0319

AlogP: -1.82

#Rotatable Bonds: 3

Polar Surface Area: 165.64

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.77

CX Basic pKa:

CX LogP: -2.24

CX LogD: -5.85

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.47

Np Likeness Score: 0.05

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