ID: ALA465330

Max Phase: Preclinical

Molecular Formula: C32H38O3

Molecular Weight: 470.65

Molecule Type: Small molecule

Representations

Synonyms (1): Callyspongynic Acid
Synonyms from Alternative Forms(1):

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

Standard InChI:  InChI=1S/C32H38O3/c1-2-31(33)29-27-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32(34)35/h1,27,29,31,33H,3,5,7-8,10,12,17-26H2,(H,34,35)/b29-27+/t31-/m1/s1

Standard InChI Key:  DDVIOADGWIMPIO-ISGQOPDGSA-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: 470.65

Molecular Weight (Monoisotopic): 470.2821

AlogP: 5.88

#Rotatable Bonds: 14

Polar Surface Area: 57.53

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.22

CX Basic pKa:

CX LogP: 9.56

CX LogD: 6.12

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.19

Np Likeness Score: 1.52

References

1. Nakao Y, Uehara T, Matsunaga S, Fusetani N, van Soest RW..  (2002)  Callyspongynic acid, a polyacetylenic acid which inhibits alpha-glucosidase, from the marine sponge Callyspongia truncata.,  65  (6): [PMID:12088440] [10.1021/np0106642]

Source

Source(1):

• Scientific Literature