ID: ALA2381162

Max Phase: Preclinical

Molecular Formula: C27H37BrO8

Molecular Weight: 569.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)CC[C@@H]2CC(=O)O[C@@H](CO)CC(=O)O[C@@H]3C[C@@H](CCCCc4cc(O)ccc4Br)O[C@@]1(C3)O2

Standard InChI:  InChI=1S/C27H37BrO8/c1-26(2)10-9-20-13-24(31)34-22(16-29)14-25(32)33-21-12-19(35-27(26,15-21)36-20)6-4-3-5-17-11-18(30)7-8-23(17)28/h7-8,11,19-22,29-30H,3-6,9-10,12-16H2,1-2H3/t19-,20-,21-,22-,27+/m1/s1

Standard InChI Key:  XAVHENBENCIKCO-DAACTFMNSA-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: 569.49

Molecular Weight (Monoisotopic): 568.1672

AlogP: 4.56

#Rotatable Bonds: 6

Polar Surface Area: 111.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.20

CX Basic pKa:

CX LogP: 5.30

CX LogD: 5.29

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.38

Np Likeness Score: 1.78

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