ID: ALA468354

Max Phase: Preclinical

Molecular Formula: C16H25N4O10P

Molecular Weight: 464.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOP(=O)(CNC(=O)CNC(=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OCC

Standard InChI:  InChI=1S/C16H25N4O10P/c1-3-28-31(27,29-4-2)8-18-10(22)7-17-14(25)13-11(23)12(24)15(30-13)20-6-5-9(21)19-16(20)26/h5-6,11-13,15,23-24H,3-4,7-8H2,1-2H3,(H,17,25)(H,18,22)(H,19,21,26)/t11-,12+,13-,15+/m0/s1

Standard InChI Key:  LDQSHNXCUDCWBF-SFDCQRBFSA-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: 464.37

Molecular Weight (Monoisotopic): 464.1308

AlogP: -2.39

#Rotatable Bonds: 10

Polar Surface Area: 198.28

Molecular Species: NEUTRAL

HBA: 11

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.70

CX Basic pKa:

CX LogP: -2.80

CX LogD: -2.81

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.23

Np Likeness Score: 0.18

References

1. Brunschweiger A, Iqbal J, Umbach F, Scheiff AB, Munkonda MN, Sévigny J, Knowles AF, Müller CE..  (2008)  Selective nucleoside triphosphate diphosphohydrolase-2 (NTPDase2) inhibitors: nucleotide mimetics derived from uridine-5'-carboxamide.,  51  (15): [PMID:18630897] [10.1021/jm800175e]

Source

Source(1):

• Scientific Literature