ID: ALA517017

Max Phase: Preclinical

Molecular Formula: C24H32N7O8P

Molecular Weight: 577.54

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C24H32N7O8P/c1-3-37-40(36,38-4-2)11-14-5-7-15(8-6-14)30-16(32)9-10-26-23(35)20-18(33)19(34)24(39-20)31-13-29-17-21(25)27-12-28-22(17)31/h5-8,12-13,18-20,24,33-34H,3-4,9-11H2,1-2H3,(H,26,35)(H,30,32)(H2,25,27,28)/t18-,19+,20-,24+/m0/s1

Standard InChI Key:  AGCQOOFNTDUYSN-CMCWBKRRSA-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: 577.54

Molecular Weight (Monoisotopic): 577.2050

AlogP: 0.94

#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: 12.39

CX Basic pKa: 4.92

CX LogP: -0.85

CX LogD: -0.85

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.19

Np Likeness Score: -0.22

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