JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.

྾

Home
Compounds
ALA1447650

SID14746936

ID: ALA1447650

Chembl Id: CHEMBL1447650

PubChem CID: 2483621

Max Phase: Preclinical

Molecular Formula: C20H19ClN4O4S2

Molecular Weight: 478.98

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C=CCn1c(SCc2c(C(=O)OC)sc(N)c2C(=O)OC)nnc1-c1ccc(Cl)cc1

Standard InChI: InChI=1S/C20H19ClN4O4S2/c1-4-9-25-17(11-5-7-12(21)8-6-11)23-24-20(25)30-10-13-14(18(26)28-2)16(22)31-15(13)19(27)29-3/h4-8H,1,9-10,22H2,2-3H3

Standard InChI Key: UCVAMWXFARHBKL-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1447650
Dimethyl 5-amino-3-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate

Associated Targets(Human)

NPSR1 Tchem Neuropeptide S receptor (15785 Activities)

Discover Target: NPSR1

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

Discover Target: ATAD5

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

SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

Discover Target: SMAD3

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

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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

Associated Targets(non-human)

FTL Ferritin light chain (43324 Activities)

Discover Target: FTL

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

Plasmodium falciparum (966862 Activities)

Explore this target

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

bioA Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (298 Activities)

Discover Target: bioA

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: 478.98	Molecular Weight (Monoisotopic): 478.0536	AlogP: 4.29	#Rotatable Bonds: 8
Polar Surface Area: 109.33	Molecular Species: NEUTRAL	HBA: 10	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 1.55	CX LogP: 5.32	CX LogD: 5.32
Aromatic Rings: 3	Heavy Atoms: 31	QED Weighted: 0.29	Np Likeness Score: -1.99

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays