ID: ALA518544

Max Phase: Preclinical

Molecular Formula: C23H30N7O8P

Molecular Weight: 563.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOP(=O)(Cc1ccc(NC(=O)CNC(=O)[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1)OCC

Standard InChI:  InChI=1S/C23H30N7O8P/c1-3-36-39(35,37-4-2)10-13-5-7-14(8-6-13)29-15(31)9-25-22(34)19-17(32)18(33)23(38-19)30-12-28-16-20(24)26-11-27-21(16)30/h5-8,11-12,17-19,23,32-33H,3-4,9-10H2,1-2H3,(H,25,34)(H,29,31)(H2,24,26,27)/t17-,18+,19-,23+/m0/s1

Standard InChI Key:  ZIGQJTCDPMPONX-QPXQOZNCSA-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: 563.51

Molecular Weight (Monoisotopic): 563.1893

AlogP: 0.55

#Rotatable Bonds: 11

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: 11.76

CX Basic pKa: 4.92

CX LogP: -1.04

CX LogD: -1.04

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.20

Np Likeness Score: -0.21

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