aureothricin

ID: ALA1163542

Chembl Id: CHEMBL1163542

Cas Number: 574-95-8

PubChem CID: 68460

Product Number: A139598

Max Phase: Preclinical

Molecular Formula: C9H10N2O2S2

Molecular Weight: 242.32

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Aureothricin | Aureothricin|574-95-8|propionopyrrothine|N-(4-methyl-5-oxodithiolo[4,3-b]pyrrol-6-yl)propanamide|propanoyl-pyrrothine|0KX00L19Q2|4-methyl-6-propionamido-1,2-dithiolo[4,3-b]pyrrol-5(4H)-one|N-(4-Methyl-5-oxo-4,5-dihydro-[1,2]dithiolo[4,3-b]pyrrol-6-yl)propionamide|N-(4-methyl-5-oxo-4,5-dihydro[1,2]dithiolo[4,3-b]pyrrol-6-yl)propanamide|UNII-0KX00L19Q2|4-METHYL-6-PROPIONAMIDO-1,2-DITHIOLO(4,3-B)PYRROL-5(4H)-ONE|AUREOTHRICIN [MI]|SCHEMBL3515205|CHEMBL1163542|DTXSID60205993|CHEBI:1564Show More⌵

Canonical SMILES:  CCC(=O)Nc1c2sscc-2n(C)c1=O

Standard InChI:  InChI=1S/C9H10N2O2S2/c1-3-6(12)10-7-8-5(4-14-15-8)11(2)9(7)13/h4H,3H2,1-2H3,(H,10,12)

Standard InChI Key:  UGZYFXMSMFMTSM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1163542

   AUREOTHRICIN

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: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 242.32

Molecular Weight (Monoisotopic): 242.0184

AlogP: 1.96

#Rotatable Bonds: 2

Polar Surface Area: 51.10

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.47

CX Basic pKa: ┄

CX LogP: 0.17

CX LogD: 0.17

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.82

Np Likeness Score: 0.21

References

1. Merrouche R, Bouras N, Coppel Y, Mathieu F, Monje MC, Sabaou N, Lebrihi A..  (2010)  Dithiolopyrrolone antibiotic formation induced by adding valeric acid to the culture broth of Saccharothrix algeriensis.,  73  (6): [PMID:20507156] [10.1021/np900808u]

Source

Source(1):

• Scientific Literature