4a,6,8-Trihydroxy-2-methyl-5,7-bis-methylamino-decahydro-1,9,10-trioxa-anthracen-4-one (Spectinomycin)

ID: ALA1167

Chembl Id: CHEMBL1167

Cas Number: 1695-77-8

PubChem CID: 15541

Product Number: S114313M

Max Phase: Approved

First Approval: 1971

Molecular Formula: C14H24N2O7

Molecular Weight: 332.35

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Actinospectacin | Adspec | Prospec | Spectinomycin | Trobicin | CHX-3101 | Spectinomycin|1695-77-8|actinospectacin|Espectinomicina|Trobicin|Antibiotic 2233wp|Spectam|Togamycin|Spectinomycine|Spectinomycinum|Spectinomicina [Italian]|Actinospectacina [Italian]|Prospec|Adspec|Spectinomycin hydrochloride|Spectinomycine [INN-French]|Spectinomycinum [INN-Latin]|Espectinomicina [INN-Spanish]|M-141|Spectinomycin dihydrochloride|93AKI1U6QF|CHEBI:9215|SCM|CHX-3101|Spectinomycin (INN)|Actinospectacina|SPECShow More⌵

Synonyms from Alternative Forms(16): M-141 | U-18409AE | Actinospectacin | Espectinomicina | Spectam | Stanilo | Trobicin | Spectinomycin Sulfate | Spectinomycin hydrochloride | Spectinomycin dihydrochloride | Spectinomycin hcl | Spectinomycin hcl pentahydrate | Spectinomycini hydrochloridum | NSC-248616 | NSC-757319 | U-18,409AE

Canonical SMILES:  CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O

Standard InChI:  InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1

Standard InChI Key:  UNFWWIHTNXNPBV-WXKVUWSESA-N

Alternative Forms

1. Parent:

   

   ALA1167

   SPECTINOMYCIN

2. Alternative Forms:

   

   ALA1167

   SPECTINOMYCIN HYDROCHLORIDE
3. 

   ALA1167

   Spectinomycin dihydrochloride pentahydrate
4. 

   ALA1167

   SPECTINOMYCIN SULFATE
5. 

   ALA1167

   Spectacular mycomycin dihydrochloride
6. 

   ALA1167

   Spectinomycin pentahydrate dihydrochloride
7. 

   ALA1167

   ---

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: Yes

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 332.35

Molecular Weight (Monoisotopic): 332.1584

AlogP: -2.93

#Rotatable Bonds: 2

Polar Surface Area: 129.51

Molecular Species: BASE

HBA: 9

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.66

CX Basic pKa: 9.17

CX LogP: -2.20

CX LogD: -3.09

Aromatic Rings: 0

Heavy Atoms: 23

QED Weighted: 0.36

Np Likeness Score: 2.43

References

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Source

Source(8):

• Scientific Literature
• PubChem BioAssays
• Clinical Candidates
• DrugMatrix
• Patent Bioactivity Data
• WHO Anatomical Therapeutic Chemical Classification
• IMI-CARE SARS-CoV-2 Data
• Fraunhofer HDAC6