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Compounds
ALA563098

ID: ALA563098

Max Phase: Preclinical

Molecular Formula: C23H26N2O5S3

Molecular Weight: 506.67

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: O=S(=O)(NCc1ccccc1)c1ccc(S(=O)(=O)N(Cc2cccs2)CC2CCCO2)cc1

Standard InChI: InChI=1S/C23H26N2O5S3/c26-32(27,24-16-19-6-2-1-3-7-19)22-10-12-23(13-11-22)33(28,29)25(17-20-8-4-14-30-20)18-21-9-5-15-31-21/h1-3,5-7,9-13,15,20,24H,4,8,14,16-18H2

Standard InChI Key: HMEWPOCHKKMBRE-UHFFFAOYSA-N

Associated Targets(Human)

Carboxypeptidase B 100 Activities

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

Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities

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

Importin subunit beta-1/Snurportin-1 25097 Activities

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

GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities

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

Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities

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

Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities

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

Rap guanine nucleotide exchange factor 4 11476 Activities

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

Associated Targets(non-human)

Carboxypeptidase A1 174 Activities

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

Carboxypeptidase B 26 Activities

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

Properties

Molecular Weight: 506.67	Molecular Weight (Monoisotopic): 506.1004	AlogP: 3.60	#Rotatable Bonds: 10
Polar Surface Area: 92.78	Molecular Species: NEUTRAL	HBA: 6	HBD: 1
#RO5 Violations: 1	HBA (Lipinski): 7	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 9.63	CX Basic pKa:	CX LogP: 3.64	CX LogD: 3.63
Aromatic Rings: 3	Heavy Atoms: 33	QED Weighted: 0.45	Np Likeness Score: -1.76

References

1. Fernández D, Avilés FX, Vendrell J.. (2009) A new type of five-membered heterocyclic inhibitors of basic metallocarboxypeptidases., 44 (8): [PMID:19386397] [10.1016/j.ejmech.2009.03.034]
2. PubChem BioAssay data set,

Source

Source(2):