ID: ALA5288850

Max Phase: Preclinical

Molecular Formula: C24H42N4O9

Molecular Weight: 530.62

Representations

Canonical SMILES:  CCCCCCCCCNCC(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/C24H42N4O9/c1-2-3-4-5-6-7-8-10-26-13-15(36-23-20(33)17(30)14(12-25)35-23)21-18(31)19(32)22(37-21)28-11-9-16(29)27-24(28)34/h9,11,14-15,17-23,26,30-33H,2-8,10,12-13,25H2,1H3,(H,27,29,34)/t14-,15?,17-,18+,19-,20-,21-,22-,23+/m1/s1

Standard InChI Key:  OBRVJALUYHKEOH-RYEZTZEQSA-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: 530.62

Molecular Weight (Monoisotopic): 530.2952

AlogP: -1.71

#Rotatable Bonds: 15

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: -1.06

CX LogD: -4.00

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.13

Np Likeness Score: 1.11

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