Your company account is blocked and you cannot place orders. If you have questions, please contact your company administrator.

Demethyllavendamycin methyl ester

ID: ALA606808

Chembl Id: CHEMBL606808

PubChem CID: 46228914

Max Phase: Preclinical

Molecular Formula: C22H14N4O4

Molecular Weight: 398.38

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Synonyms: Demethyllavendamycin Methyl Ester | Demethyllavendamycin methyl ester|CHEMBL606808|ARKKHUUQUPIPKP-UHFFFAOYSA-N

Canonical SMILES:  COC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc3c(n2)C(=O)C(N)=CC3=O)n1

Standard InChI:  InChI=1S/C22H14N4O4/c1-30-22(29)16-8-12-10-4-2-3-5-14(10)24-18(12)20(26-16)15-7-6-11-17(27)9-13(23)21(28)19(11)25-15/h2-9,24H,23H2,1H3

Standard InChI Key:  ARKKHUUQUPIPKP-UHFFFAOYSA-N

Alternative Forms

Associated Targets(Human)

NQO1 Tchem Quinone reductase 1 (1746 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BE (127 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Calculated Properties

Molecular Weight: 398.38Molecular Weight (Monoisotopic): 398.1015AlogP: 2.79#Rotatable Bonds: 2
Polar Surface Area: 128.03Molecular Species: NEUTRALHBA: 7HBD: 2
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 11.42CX Basic pKa: 0.20CX LogP: 2.01CX LogD: 2.01
Aromatic Rings: 4Heavy Atoms: 30QED Weighted: 0.50Np Likeness Score: 0.61

References

1. Cai W, Hassani M, Karki R, Walter ED, Koelsch KH, Seradj H, Lineswala JP, Mirzaei H, York JS, Olang F, Sedighi M, Lucas JS, Eads TJ, Rose AS, Charkhzarrin S, Hermann NG, Beall HD, Behforouz M..  (2010)  Synthesis, metabolism and in vitro cytotoxicity studies on novel lavendamycin antitumor agents.,  18  (5): [PMID:20149966] [10.1016/j.bmc.2010.01.037]

Source