ID: ALA2381160

Max Phase: Preclinical

Molecular Formula: C29H41NO9

Molecular Weight: 547.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)Nc1ccc(O)cc1CCCC[C@@H]1C[C@@H]2C[C@@]3(O[C@H](CCC3(C)C)CC(=O)O[C@@H](CO)CC(=O)O2)O1

Standard InChI:  InChI=1S/C29H41NO9/c1-18(32)30-25-9-8-20(33)12-19(25)6-4-5-7-21-13-23-16-29(38-21)28(2,3)11-10-22(39-29)14-26(34)37-24(17-31)15-27(35)36-23/h8-9,12,21-24,31,33H,4-7,10-11,13-17H2,1-3H3,(H,30,32)/t21-,22-,23-,24-,29+/m1/s1

Standard InChI Key:  CEKRSAHOOABOIH-SRNYKQFGSA-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: 547.65

Molecular Weight (Monoisotopic): 547.2781

AlogP: 3.75

#Rotatable Bonds: 7

Polar Surface Area: 140.62

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.56

CX Basic pKa:

CX LogP: 3.77

CX LogD: 3.77

Aromatic Rings: 1

Heavy Atoms: 39

QED Weighted: 0.26

Np Likeness Score: 1.45

References

1. Kamachi H, Tanaka K, Yanagita RC, Murakami A, Murakami K, Tokuda H, Suzuki N, Nakagawa Y, Irie K..  (2013)  Structure-activity studies on the side chain of a simplified analog of aplysiatoxin (aplog-1) with anti-proliferative activity.,  21  (10): [PMID:23582444] [10.1016/j.bmc.2013.03.013]

Source

Source(1):

• Scientific Literature