6-(3,7-dimethyloctanyl)-4-hydroxy-3-methyl-5-propyl-1H-pyridin-2-one

ID: ALA270644

Chembl Id: CHEMBL270644

PubChem CID: 54732499

Max Phase: Preclinical

Molecular Formula: C19H33NO2

Molecular Weight: 307.48

Molecule Type: Small molecule

Names and Identifiers

Synonyms: iromycin AH | CHEMBL270644|iromycin AH|BDBM50411911

Canonical SMILES:  CCCc1c(CCC(C)CCCC(C)C)[nH]c(=O)c(C)c1O

Standard InChI:  InChI=1S/C19H33NO2/c1-6-8-16-17(20-19(22)15(5)18(16)21)12-11-14(4)10-7-9-13(2)3/h13-14H,6-12H2,1-5H3,(H2,20,21,22)

Standard InChI Key:  SUXQILONEZLJOV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA270644

   IROMYCIN AH

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: 307.48

Molecular Weight (Monoisotopic): 307.2511

AlogP: 4.74

#Rotatable Bonds: 9

Polar Surface Area: 53.09

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.63

CX Basic pKa: ┄

CX LogP: 5.11

CX LogD: 5.11

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.69

Np Likeness Score: 0.64

References

1. Surup F, Shojaei H, von Zezschwitz P, Kunze B, Grond S..  (2008)  Iromycins from Streptomyces sp. and from synthesis: new inhibitors of the mitochondrial electron transport chain.,  16  (4): [PMID:18054490] [10.1016/j.bmc.2007.11.023]

Source

Source(1):

• Scientific Literature