ID: ALA469244

Max Phase: Preclinical

Molecular Formula: C17H27N4O10P

Molecular Weight: 478.40

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C17H27N4O10P/c1-3-29-32(28,30-4-2)8-6-18-11(23)9-19-15(26)14-12(24)13(25)16(31-14)21-7-5-10(22)20-17(21)27/h5,7,12-14,16,24-25H,3-4,6,8-9H2,1-2H3,(H,18,23)(H,19,26)(H,20,22,27)/t12-,13+,14-,16+/m0/s1

Standard InChI Key:  HXNIHRMRMDMGRU-KNCOVGOOSA-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: 478.40

Molecular Weight (Monoisotopic): 478.1465

AlogP: -2.35

#Rotatable Bonds: 11

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: -3.13

CX LogD: -3.13

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.21

Np Likeness Score: 0.10

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