isovalerylpyrrothine

ID: ALA1164386

Chembl Id: CHEMBL1164386

PubChem CID: 46848161

Max Phase: Preclinical

Molecular Formula: C11H14N2O2S2

Molecular Weight: 270.38

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Isovalerylpyrrothine | isovalerylpyrrothine|CHEMBL1164386

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

Standard InChI:  InChI=1S/C11H14N2O2S2/c1-4-6(2)10(14)12-8-9-7(5-16-17-9)13(3)11(8)15/h5-6H,4H2,1-3H3,(H,12,14)

Standard InChI Key:  QVTRVXIOOPJFEZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1164386

   ISOVALERYLPYRROTHINE

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: 270.38

Molecular Weight (Monoisotopic): 270.0497

AlogP: 2.60

#Rotatable Bonds: 3

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: 12.44

CX Basic pKa: ┄

CX LogP: 1.16

CX LogD: 1.16

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.87

Np Likeness Score: 0.48

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