ID: ALA2326255

Max Phase: Preclinical

Molecular Formula: C25H40N2O5

Molecular Weight: 448.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCOCCCCCCCCCc1cc2cn([C@@H]3CC[C@H](CO)O3)c(=O)nc2o1

Standard InChI:  InChI=1S/C25H40N2O5/c1-2-3-10-15-30-16-11-8-6-4-5-7-9-12-21-17-20-18-27(25(29)26-24(20)32-21)23-14-13-22(19-28)31-23/h17-18,22-23,28H,2-16,19H2,1H3/t22-,23+/m1/s1

Standard InChI Key:  NLLZONVOBYGIQR-PKTZIBPZSA-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: 448.60

Molecular Weight (Monoisotopic): 448.2937

AlogP: 5.14

#Rotatable Bonds: 16

Polar Surface Area: 86.72

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.56

CX LogD: 4.56

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.36

Np Likeness Score: 0.49

References

1. McGuigan C, Hinsinger K, Farleigh L, Pathirana RN, Bugert JJ..  (2013)  Novel antiviral activity of l-dideoxy bicyclic nucleoside analogues versus vaccinia and measles viruses in vitro.,  56  (3): [PMID:23320521] [10.1021/jm301778x]

Source

Source(1):

• Scientific Literature