7-N-Formyldemethyllavendamycin methyl ester

ID: ALA604098

Chembl Id: CHEMBL604098

PubChem CID: 46228800

Max Phase: Preclinical

Molecular Formula: C23H14N4O5

Molecular Weight: 426.39

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 7-N-Formyldemethyllavendamycin Methyl Ester | CHEMBL604098|7-N-Formyldemethyllavendamycin methyl ester

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

Standard InChI:  InChI=1S/C23H14N4O5/c1-32-23(31)17-8-13-11-4-2-3-5-14(11)25-19(13)21(27-17)15-7-6-12-18(29)9-16(24-10-28)22(30)20(12)26-15/h2-10,25H,1H3,(H,24,28)

Standard InChI Key:  IMTDYPLURZRDBA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA604098

   7-N-Formyldemethyllavendamycin methyl ester

Molecule Features

Natural Product: No

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: 426.39

Molecular Weight (Monoisotopic): 426.0964

AlogP: 2.57

#Rotatable Bonds: 4

Polar Surface Area: 131.11

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.41

CX Basic pKa: 0.51

CX LogP: 1.79

CX LogD: 1.78

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.38

Np Likeness Score: 0.52

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

Source(1):

• Scientific Literature