ID: ALA2413544

Max Phase: Preclinical

Molecular Formula: C24H39N5O5

Molecular Weight: 477.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCc1cn(Cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)nn1

Standard InChI:  InChI=1S/C24H39N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-19-16-28(27-26-19)14-18-15-29(24(33)25-23(18)32)22-13-20(31)21(17-30)34-22/h15-16,20-22,30-31H,2-14,17H2,1H3,(H,25,32,33)/t20-,21+,22+/m0/s1

Standard InChI Key:  XTUTXBGVIISCEP-BHDDXSALSA-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: 477.61

Molecular Weight (Monoisotopic): 477.2951

AlogP: 2.28

#Rotatable Bonds: 15

Polar Surface Area: 135.26

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.61

CX Basic pKa: 0.55

CX LogP: 3.42

CX LogD: 3.41

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.33

Np Likeness Score: -0.08

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