ID: ALA5276993

Max Phase: Preclinical

Molecular Formula: C26H46N4O9

Molecular Weight: 558.67

Representations

Canonical SMILES:  CCCCCCCCCCCNCC(O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C26H46N4O9/c1-2-3-4-5-6-7-8-9-10-12-28-15-17(38-25-22(35)19(32)16(14-27)37-25)23-20(33)21(34)24(39-23)30-13-11-18(31)29-26(30)36/h11,13,16-17,19-25,28,32-35H,2-10,12,14-15,27H2,1H3,(H,29,31,36)/t16-,17?,19-,20+,21-,22-,23-,24-,25+/m1/s1

Standard InChI Key:  HBZIELVFLZEAJZ-UCALSWRLSA-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: 558.67

Molecular Weight (Monoisotopic): 558.3265

AlogP: -0.93

#Rotatable Bonds: 17

Polar Surface Area: 201.52

Molecular Species: BASE

HBA: 12

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.70

CX Basic pKa: 9.99

CX LogP: -0.17

CX LogD: -3.11

Aromatic Rings: 1

Heavy Atoms: 39

QED Weighted: 0.12

Np Likeness Score: 1.06

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