ID: ALA605214

Max Phase: Preclinical

Molecular Formula: C29H24N4O7

Molecular Weight: 540.53

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C29H24N4O7/c1-2-3-12-40-29(39)21-13-17-15-6-4-5-7-18(15)31-25(17)27(33-21)19-9-8-16-22(34)14-20(28(38)26(16)32-19)30-23(35)10-11-24(36)37/h4-9,13-14,31H,2-3,10-12H2,1H3,(H,30,35)(H,36,37)

Standard InChI Key:  LGPFASFNTNPEBZ-UHFFFAOYSA-N

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

Properties

Molecular Weight: 540.53

Molecular Weight (Monoisotopic): 540.1645

AlogP: 3.98

#Rotatable Bonds: 9

Polar Surface Area: 168.41

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.45

CX Basic pKa: 0.51

CX LogP: 2.98

CX LogD: -0.41

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.21

Np Likeness Score: 0.21

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