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Compounds
ALA465330

callyspongynic acid

ID: ALA465330

Chembl Id: CHEMBL465330

PubChem CID: 636783

Max Phase: Preclinical

Molecular Formula: C32H38O3

Molecular Weight: 470.65

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Synonyms: Callyspongynic Acid | Callyspongynic Acid|CHEMBL465330|BDBM50478555|(E,30S)-30-hydroxydotriacont-28-en-2,9,14,19,21,31-hexaynoic acid|30-Hydroxy-dotriacont-28-ene-2,9,14,19,21,31-hexaynoic acid|(28E)-30-hydroxydotriacont-28-ene-2,9,14,19,21,31-hexaynoic acid|28-dotriacontene-2,9,14,19,21,31-hexaynoic acid, 30-hydroxy-, (28E,30S)-|InChI=1/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)/b29-27Show More⌵

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

Alternative Forms

Parent:

ALA465330
CALLYSPONGYNIC ACID

Associated Targets(Human)

GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)

Discover Target: GAA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GBA3 Tbio Beta-glucosidase cytosolic (63 Activities)

Discover Target: GBA3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GLB1 Tchem Beta-galactosidase (339 Activities)

Discover Target: GLB1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

F2 Tclin Thrombin (11687 Activities)

Discover Target: F2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated 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: ┄	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