ID: ALA505112

Max Phase: Preclinical

Molecular Formula: C45H68O2

Molecular Weight: 641.04

Molecule Type: Small molecule

Representations

Canonical SMILES:  C#C/C=C\CCCCCCCCCCCCC/C=C\CCCC/C=C\CCCCC#C[C@@H](O)C#CCCCCCC/C=C/[C@H](O)C#C

Standard InChI:  InChI=1S/C45H68O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-33-36-39-42-45(47)43-40-37-34-31-30-32-35-38-41-44(46)4-2/h1-2,5-6,20-21,26-27,38,41,44-47H,7-19,22-25,28-37H2/b6-5-,21-20-,27-26-,41-38+/t44-,45-/m1/s1

Standard InChI Key:  MRQZYVOSYAHCBX-GWXUPXHQSA-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: 641.04

Molecular Weight (Monoisotopic): 640.5219

AlogP: 11.74

#Rotatable Bonds: 30

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.83

CX Basic pKa:

CX LogP: 14.43

CX LogD: 14.43

Aromatic Rings: 0

Heavy Atoms: 47

QED Weighted: 0.05

Np Likeness Score: 1.38

References

1. Lim YJ, Kim JS, Im KS, Jung JH, Lee CO, Hong J, Kim D..  (1999)  New cytotoxic polyacetylenes from the marine sponge Petrosia.,  62  (9): [PMID:10514299] [10.1021/np9900371]

2. Lim YJ, Park HS, Im KS, Lee C, Hong J, Lee M, Kim Dk D, Jung JH..  (2001)  Additional cytotoxic polyacetylenes from the marine sponge Petrosia species.,  64  (1): [PMID:11170665] [10.1021/np000252d]

Source

Source(1):

• Scientific Literature