ID: ALA515169

Max Phase: Preclinical

Molecular Formula: C19H30N7O8P

Molecular Weight: 515.46

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C19H30N7O8P/c1-3-32-35(31,33-4-2)10-25-11(27)6-5-7-21-18(30)15-13(28)14(29)19(34-15)26-9-24-12-16(20)22-8-23-17(12)26/h8-9,13-15,19,28-29H,3-7,10H2,1-2H3,(H,21,30)(H,25,27)(H2,20,22,23)/t13-,14+,15-,19+/m0/s1

Standard InChI Key:  OGOQZJNHFHKHIP-QCUYGVNKSA-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: 515.46

Molecular Weight (Monoisotopic): 515.1893

AlogP: -0.74

#Rotatable Bonds: 12

Polar Surface Area: 213.04

Molecular Species: NEUTRAL

HBA: 13

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.92

CX Basic pKa: 4.92

CX LogP: -2.30

CX LogD: -2.30

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.17

Np Likeness Score: 0.19

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