ID: ALA1256803

Max Phase: Preclinical

Molecular Formula: C17H34N4O6

Molecular Weight: 390.48

Molecule Type: Small molecule

Representations

Synonyms (1): Fortimicin
Synonyms from Alternative Forms(1):

Canonical SMILES:  CO[C@H]1[C@@H](O)[C@H](N)[C@@H](O[C@H]2CCCC([C@H](C)N)O2)[C@H](O)[C@@H]1N(C)C(=O)CN

Standard InChI:  InChI=1S/C17H34N4O6/c1-8(19)9-5-4-6-11(26-9)27-16-12(20)14(23)17(25-3)13(15(16)24)21(2)10(22)7-18/h8-9,11-17,23-24H,4-7,18-20H2,1-3H3/t8-,9?,11-,12-,13-,14-,15+,16+,17+/m0/s1

Standard InChI Key:  NFDZYFNCGOKALW-VIMPESMZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 390.48

Molecular Weight (Monoisotopic): 390.2478

AlogP: -2.52

#Rotatable Bonds: 6

Polar Surface Area: 166.52

Molecular Species: BASE

HBA: 9

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.16

CX Basic pKa: 9.72

CX LogP: -3.01

CX LogD: -7.17

Aromatic Rings: 0

Heavy Atoms: 27

QED Weighted: 0.33

Np Likeness Score: 0.90

References

1. Kogure T, Shimada R, Ishikawa J, Yazawa K, Brown JM, Mikami Y, Gonoi T..  (2010)  Homozygous triplicate mutations in three 16S rRNA genes responsible for high-level aminoglycoside resistance in Nocardia farcinica clinical isolates from a Canada-wide bovine mastitis epizootic.,  54  (6): [PMID:20308368] [10.1128/aac.00021-10]

Source

Source(1):

• Scientific Literature