ID: ALA5284398

Max Phase: Preclinical

Molecular Formula: C38H59N5O13

Molecular Weight: 793.91

Representations

Canonical SMILES:  CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@@H](O)[C@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O

Standard InChI:  InChI=1S/C38H59N5O13/c1-4-5-6-7-8-9-10-11-12-13-14-18-27(46)54-32-29(52-3)30(55-36(32)43-20-19-26(45)42-38(43)51)31(33(39)48)56-37-28(47)24(44)21-25(53-37)35(50)41-23-17-15-16-22(2)40-34(23)49/h19-24,28-32,36-37,44,47H,4-18H2,1-3H3,(H2,39,48)(H,40,49)(H,41,50)(H,42,45,51)/t22-,23+,24-,28-,29-,30+,31-,32-,36-,37+/m1/s1

Standard InChI Key:  VRWMWOCVTFGXIW-XLKIMWGESA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 793.91

Molecular Weight (Monoisotopic): 793.4109

AlogP: 1.07

#Rotatable Bonds: 21

Polar Surface Area: 259.83

Molecular Species: NEUTRAL

HBA: 14

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.70

CX Basic pKa:

CX LogP: 2.22

CX LogD: 2.22

Aromatic Rings: 1

Heavy Atoms: 56

QED Weighted: 0.08

Np Likeness Score: 0.88

References

1. Serpi M, Ferrari V, Pertusati F..  (2016)  Nucleoside Derived Antibiotics to Fight Microbial Drug Resistance: New Utilities for an Established Class of Drugs?,  59  (23): [PMID:27607900] [10.1021/acs.jmedchem.6b00325]

Source

Source(1):

• Scientific Literature