Astromicin

ID: ALA3084803

Chembl Id: CHEMBL3084803

Cas Number: 55779-06-1

PubChem CID: 5284517

Max Phase: Unknown

Molecular Formula: C17H35N5O6

Molecular Weight: 405.50

Molecule Type: Small molecule

Names and Identifiers

Synonyms from Alternative Forms(7): Astromicin sulfate | Astromicin sulphate | Fortimicin | Fortimicin a | Fortimicin a sulfate | Fortimicin a sulphate | ABBOTT-44747

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

Standard InChI:  InChI=1S/C17H35N5O6/c1-7(19)9-5-4-8(20)17(27-9)28-15-11(21)13(24)16(26-3)12(14(15)25)22(2)10(23)6-18/h7-9,11-17,24-25H,4-6,18-21H2,1-3H3/t7-,8+,9-,11-,12-,13-,14+,15+,16+,17+/m0/s1

Standard InChI Key:  BIDUPMYXGFNAEJ-APGVDKLISA-N

Alternative Forms

1. Parent:

   

   ALA3084803

   ASTROMICIN

2. Alternative Forms:

   

   ALA3084803

   ASTROMICIN SULFATE

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 405.50

Molecular Weight (Monoisotopic): 405.2587

AlogP: -3.59

#Rotatable Bonds: 6

Polar Surface Area: 192.54

Molecular Species: BASE

HBA: 10

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.16

CX Basic pKa: 9.80

CX LogP: -3.96

CX LogD: -9.73

Aromatic Rings: 0

Heavy Atoms: 28

QED Weighted: 0.26

Np Likeness Score: 1.17

References

1. Scott S. Auerbach, DrugMatrix¨ and ToxFX¨ Coordinator National Toxicology Program. DrugMatrix in vitro pharmacology data, 

2. Biour M, Ben Salem C, Chazouillères O, Grangé JD, Serfaty L, Poupon R..  (2004)  [Drug-induced liver injury; fourteenth updated edition of the bibliographic database of liver injuries and related drugs].,  28  (8-9): [PMID:15646539] [10.1016/s0399-8320(04)95062-2]

3. PubChem BioAssay data set, 

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• DrugMatrix