Petrotetraynol A

ID: ALA501303

Chembl Id: CHEMBL501303

PubChem CID: 10722942

Max Phase: Preclinical

Molecular Formula: C46H68O2

Molecular Weight: 653.05

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C46H68O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-34-37-40-43-46(48)44-41-38-35-32-31-33-36-39-42-45(47)4-2/h1-2,5-6,21-22,27-28,39,42,45,47H,7-20,23-26,29-38H2/b6-5-,22-21-,28-27-,42-39+/t45-/m1/s1

Standard InChI Key:  DMQUNPURHZALBF-NINRCSCSSA-N

Alternative Forms

1. Parent:

   

   ALA501303

   PETROTETRAYNOL A

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

Calculated Properties

Molecular Weight: 653.05

Molecular Weight (Monoisotopic): 652.5219

AlogP: 12.34

#Rotatable Bonds: 31

Polar Surface Area: 37.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 15.79

CX LogD: 15.79

Aromatic Rings: ┄

Heavy Atoms: 48

QED Weighted: 0.04

Np Likeness Score: 1.22

References

1. 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