ID: ALA2381164

Max Phase: Preclinical

Molecular Formula: C27H35Br3O8

Molecular Weight: 727.28

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](CCCCc4c(Br)cc(Br)c(O)c4Br)O[C@@]1(C3)O2

Standard InChI:  InChI=1S/C27H35Br3O8/c1-26(2)8-7-16-10-22(32)36-18(14-31)11-23(33)35-17-9-15(37-27(26,13-17)38-16)5-3-4-6-19-20(28)12-21(29)25(34)24(19)30/h12,15-18,31,34H,3-11,13-14H2,1-2H3/t15-,16-,17-,18-,27+/m1/s1

Standard InChI Key:  BJGWWCQYDASCGW-PIZKIHOPSA-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: 727.28

Molecular Weight (Monoisotopic): 723.9882

AlogP: 6.08

#Rotatable Bonds: 6

Polar Surface Area: 111.52

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.48

CX Basic pKa:

CX LogP: 6.84

CX LogD: 5.90

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.27

Np Likeness Score: 1.83

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