ID: ALA5280571

Max Phase: Preclinical

Molecular Formula: C41H65N5O18

Molecular Weight: 915.99

Representations

Canonical SMILES:  CCCCCCCCCC[C@H](CC(=O)O[C@H]1CN(C)[C@@H](C(O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N(C)[C@@H]1C(=O)O)OC(=O)C[C@H](C)CC(=O)O

Standard InChI:  InChI=1S/C41H65N5O18/c1-5-6-7-8-9-10-11-12-13-22(60-27(50)17-21(2)16-26(48)49)18-28(51)61-24-20-44(3)30(37(56)45(4)29(24)39(57)58)35(64-40-34(55)31(52)23(19-42)62-40)36-32(53)33(54)38(63-36)46-15-14-25(47)43-41(46)59/h14-15,21-24,29-36,38,40,52-55H,5-13,16-20,42H2,1-4H3,(H,48,49)(H,57,58)(H,43,47,59)/t21-,22-,23-,24+,29+,30+,31-,32+,33-,34-,35?,36+,38-,40+/m1/s1

Standard InChI Key:  VVLFISHNJLAURF-TVZWZLRASA-N

Molecule Features

Natural Product: Yes

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: 915.99

Molecular Weight (Monoisotopic): 915.4325

AlogP: -1.58

#Rotatable Bonds: 24

Polar Surface Area: 340.24

Molecular Species: ZWITTERION

HBA: 19

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.06

CX Basic pKa: 8.75

CX LogP: -4.78

CX LogD: -5.46

Aromatic Rings: 1

Heavy Atoms: 64

QED Weighted: 0.04

Np Likeness Score: 1.27

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