ID: ALA2381167

Max Phase: Preclinical

Molecular Formula: C28H40O8

Molecular Weight: 504.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(CCCC[C@@H]2C[C@@H]3C[C@@]4(O[C@H](CCC4(C)C)CC(=O)O[C@@H](CO)CC(=O)O3)O2)c1

Standard InChI:  InChI=1S/C28H40O8/c1-27(2)12-11-22-15-25(30)34-24(18-29)16-26(31)33-23-14-21(35-28(27,17-23)36-22)9-5-4-7-19-8-6-10-20(13-19)32-3/h6,8,10,13,21-24,29H,4-5,7,9,11-12,14-18H2,1-3H3/t21-,22-,23-,24-,28+/m1/s1

Standard InChI Key:  VHDAXIULHUBAGB-PCQQEBMQSA-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: 504.62

Molecular Weight (Monoisotopic): 504.2723

AlogP: 4.10

#Rotatable Bonds: 7

Polar Surface Area: 100.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.68

CX LogD: 4.68

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.44

Np Likeness Score: 1.57

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