Demethyllavendamycin pyrrolidine amide

ID: ALA597410

Chembl Id: CHEMBL597410

PubChem CID: 46228865

Max Phase: Preclinical

Molecular Formula: C25H19N5O3

Molecular Weight: 437.46

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Demethyllavendamycin Pyrrolidine Amide | CHEMBL597410|Demethyllavendamycin pyrrolidine amide

Canonical SMILES:  NC1=CC(=O)c2ccc(-c3nc(C(=O)N4CCCC4)cc4c3[nH]c3ccccc34)nc2C1=O

Standard InChI:  InChI=1S/C25H19N5O3/c26-16-12-20(31)14-7-8-18(28-22(14)24(16)32)23-21-15(13-5-1-2-6-17(13)27-21)11-19(29-23)25(33)30-9-3-4-10-30/h1-2,5-8,11-12,27H,3-4,9-10,26H2

Standard InChI Key:  BZEAKKDIYAMAFG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA597410

   DEMETHYLLAVENDAMYCIN PYRROLIDINE AMIDE

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: 437.46

Molecular Weight (Monoisotopic): 437.1488

AlogP: 3.24

#Rotatable Bonds: 2

Polar Surface Area: 122.04

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.81

CX Basic pKa: 0.10

CX LogP: 1.92

CX LogD: 1.92

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.50

Np Likeness Score: 0.15

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