ID: ALA5282446

Max Phase: Preclinical

Molecular Formula: C34H51N5O13

Molecular Weight: 737.80

Representations

Canonical SMILES:  CCCCCCCCCC(=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/C34H51N5O13/c1-4-5-6-7-8-9-10-14-23(42)50-28-25(48-3)26(51-32(28)39-16-15-22(41)38-34(39)47)27(29(35)44)52-33-24(43)20(40)17-21(49-33)31(46)37-19-13-11-12-18(2)36-30(19)45/h15-20,24-28,32-33,40,43H,4-14H2,1-3H3,(H2,35,44)(H,36,45)(H,37,46)(H,38,41,47)/t18-,19+,20-,24-,25-,26+,27-,28-,32-,33+/m1/s1

Standard InChI Key:  MTVCVDHANKHRCR-KMCLKLANSA-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: 737.80

Molecular Weight (Monoisotopic): 737.3483

AlogP: -0.49

#Rotatable Bonds: 17

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: 0.44

CX LogD: 0.44

Aromatic Rings: 1

Heavy Atoms: 52

QED Weighted: 0.09

Np Likeness Score: 0.95

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