ID: ALA2413530

Max Phase: Preclinical

Molecular Formula: C21H36N2O6

Molecular Weight: 412.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCOCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C21H36N2O6/c1-2-3-4-5-6-7-8-9-10-11-28-15-16-13-23(21(27)22-20(16)26)19-12-17(25)18(14-24)29-19/h13,17-19,24-25H,2-12,14-15H2,1H3,(H,22,26,27)/t17-,18+,19+/m0/s1

Standard InChI Key:  FOWNMAKGZPEJLZ-IPMKNSEASA-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: 412.53

Molecular Weight (Monoisotopic): 412.2573

AlogP: 2.22

#Rotatable Bonds: 14

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: 2.68

CX LogD: 2.68

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.40

Np Likeness Score: 0.46

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