ID: ALA513837

Max Phase: Preclinical

Molecular Formula: C17H26N7O8P

Molecular Weight: 487.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOP(=O)(CNC(=O)CNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OCC

Standard InChI:  InChI=1S/C17H26N7O8P/c1-3-30-33(29,31-4-2)8-23-9(25)5-19-16(28)13-11(26)12(27)17(32-13)24-7-22-10-14(18)20-6-21-15(10)24/h6-7,11-13,17,26-27H,3-5,8H2,1-2H3,(H,19,28)(H,23,25)(H2,18,20,21)/t11-,12+,13-,17+/m0/s1

Standard InChI Key:  OMGYRYMPOXJTKX-PFHKOEEOSA-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: 487.41

Molecular Weight (Monoisotopic): 487.1580

AlogP: -1.52

#Rotatable Bonds: 10

Polar Surface Area: 213.04

Molecular Species: NEUTRAL

HBA: 13

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 15

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.63

CX Basic pKa: 4.92

CX LogP: -2.77

CX LogD: -2.77

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.24

Np Likeness Score: 0.15

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