ID: ALA2413541

Max Phase: Preclinical

Molecular Formula: C22H38N2O6

Molecular Weight: 426.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCOCc1cn([C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C22H38N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-29-16-17-14-24(22(28)23-21(17)27)20-13-18(26)19(15-25)30-20/h14,18-20,25-26H,2-13,15-16H2,1H3,(H,23,27,28)/t18-,19+,20-/m0/s1

Standard InChI Key:  YSDPBQKPLINJOX-ZCNNSNEGSA-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: 426.55

Molecular Weight (Monoisotopic): 426.2730

AlogP: 2.61

#Rotatable Bonds: 15

Polar Surface Area: 113.78

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.59

CX Basic pKa:

CX LogP: 3.12

CX LogD: 3.12

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.37

Np Likeness Score: 0.44

References

1. Shmalenyuk ER, Chernousova LN, Karpenko IL, Kochetkov SN, Smirnova TG, Andreevskaya SN, Chizhov AO, Efremenkova OV, Alexandrova LA..  (2013)  Inhibition of Mycobacterium tuberculosis strains H37Rv and MDR MS-115 by a new set of C5 modified pyrimidine nucleosides.,  21  (17): [PMID:23891229] [10.1016/j.bmc.2013.07.003]

Source

Source(1):

• Scientific Literature