ID: ALA2413542

Max Phase: Preclinical

Molecular Formula: C20H31N5O5

Molecular Weight: 421.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCc1cn(Cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)nn1

Standard InChI:  InChI=1S/C20H31N5O5/c1-2-3-4-5-6-7-8-15-12-24(23-22-15)10-14-11-25(20(29)21-19(14)28)18-9-16(27)17(13-26)30-18/h11-12,16-18,26-27H,2-10,13H2,1H3,(H,21,28,29)/t16-,17+,18+/m0/s1

Standard InChI Key:  NFGISSQTRAYCOD-RCCFBDPRSA-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: 421.50

Molecular Weight (Monoisotopic): 421.2325

AlogP: 0.72

#Rotatable Bonds: 11

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: 1.64

CX LogD: 1.64

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.45

Np Likeness Score: -0.09

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