ID: ALA5284675

Max Phase: Preclinical

Molecular Formula: C33H54N10O13

Molecular Weight: 798.85

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)N[C@H](C(=O)N[C@H](C(=O)NCCCN[C@@H](CC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)C(=O)O)[C@@H](O)C(C)C)[C@@H]1CCNC(=N)N1)C(=O)O

Standard InChI:  InChI=1S/C33H54N10O13/c1-14(2)20(30(52)53)41-32(54)42-21(16-8-12-37-31(34)38-16)27(49)40-22(23(45)15(3)4)26(48)36-11-5-10-35-17(29(50)51)6-7-18-24(46)25(47)28(56-18)43-13-9-19(44)39-33(43)55/h9,13-18,20-25,28,35,45-47H,5-8,10-12H2,1-4H3,(H,36,48)(H,40,49)(H,50,51)(H,52,53)(H3,34,37,38)(H,39,44,55)(H2,41,42,54)/t16-,17-,18+,20-,21-,22-,23-,24+,25+,28+/m0/s1

Standard InChI Key:  BLSOKIUKJKZSLZ-TZAJGVHHSA-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: 798.85

Molecular Weight (Monoisotopic): 798.3872

AlogP: -4.35

#Rotatable Bonds: 20

Polar Surface Area: 358.65

Molecular Species: ZWITTERION

HBA: 14

HBD: 14

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 2.84

CX Basic pKa: 25.54

CX LogP: -8.11

CX LogD: -8.11

Aromatic Rings: 1

Heavy Atoms: 56

QED Weighted: 0.06

Np Likeness Score: 0.60

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