ID: ALA511933

Max Phase: Preclinical

Molecular Formula: C23H31N4O10P

Molecular Weight: 554.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOP(=O)(Cc1ccc(NC(=O)CCNC(=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1)OCC

Standard InChI:  InChI=1S/C23H31N4O10P/c1-3-35-38(34,36-4-2)13-14-5-7-15(8-6-14)25-16(28)9-11-24-21(32)20-18(30)19(31)22(37-20)27-12-10-17(29)26-23(27)33/h5-8,10,12,18-20,22,30-31H,3-4,9,11,13H2,1-2H3,(H,24,32)(H,25,28)(H,26,29,33)/t18-,19+,20-,22+/m0/s1

Standard InChI Key:  MATMQHRLYZMFNV-CUXKYVRBSA-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: 554.49

Molecular Weight (Monoisotopic): 554.1778

AlogP: 0.07

#Rotatable Bonds: 12

Polar Surface Area: 198.28

Molecular Species: NEUTRAL

HBA: 11

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.70

CX Basic pKa:

CX LogP: -0.89

CX LogD: -0.89

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.22

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