ID: ALA469243

Max Phase: Preclinical

Molecular Formula: C18H29N4O10P

Molecular Weight: 492.42

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C18H29N4O10P/c1-3-30-33(29,31-4-2)10-20-11(23)6-5-8-19-16(27)15-13(25)14(26)17(32-15)22-9-7-12(24)21-18(22)28/h7,9,13-15,17,25-26H,3-6,8,10H2,1-2H3,(H,19,27)(H,20,23)(H,21,24,28)/t13-,14+,15-,17+/m0/s1

Standard InChI Key:  ZSWHPAZLBPPJLA-QSJFSLAZSA-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: 492.42

Molecular Weight (Monoisotopic): 492.1621

AlogP: -1.61

#Rotatable Bonds: 12

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: -2.34

CX LogD: -2.34

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.17

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