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Compounds
ALA2262914

(3S)-3-(3-(3-chloro-4-methylphenyl)-1-((3aS,6S,6aS)-6-methoxy-2,2-dimethyltetrahydrofuro[3,2-d][1,3]dioxol-5-yl)ureido)-3-((3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyltetrahydrofuro[3,2-d][1,3]dioxol-5-yl)propanamide

ID: ALA2262914

Chembl Id: CHEMBL2262914

PubChem CID: 76330325

Max Phase: Preclinical

Molecular Formula: C27H38ClN3O10

Molecular Weight: 600.07

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H](CC(N)=O)N(C(=O)Nc1ccc(C)c(Cl)c1)C1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC

Standard InChI: InChI=1S/C27H38ClN3O10/c1-12-8-9-13(10-14(12)28)30-25(33)31(22-19(35-7)21-24(37-22)41-27(4,5)39-21)15(11-16(29)32)17-18(34-6)20-23(36-17)40-26(2,3)38-20/h8-10,15,17-24H,11H2,1-7H3,(H2,29,32)(H,30,33)/t15-,17+,18-,19-,20+,21-,22?,23+,24-/m0/s1

Standard InChI Key: NJKRHVUKNRHYSA-ADXSBAOISA-N

Alternative Forms

Parent:

ALA2262914
(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(3aS,6S,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[(3-chloro-4-methylphenyl)carbamoyl]amino]propanamide

Associated Targets(non-human)

Gsr Glutathione reductase, mitochondrial (107 Activities)

Discover Target: Gsr

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

trxr-2 Probable glutathione reductase 2 (91 Activities)

Discover Target: trxr-2

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

Gclc Glutamate--cysteine ligase catalytic subunit (107 Activities)

Discover Target: Gclc

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

gcs-1 Glutamate--cysteine ligase (130 Activities)

Discover Target: gcs-1

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: 600.07	Molecular Weight (Monoisotopic): 599.2246	AlogP: 2.47	#Rotatable Bonds: 8
Polar Surface Area: 149.27	Molecular Species: NEUTRAL	HBA: 10	HBD: 2
#RO5 Violations: 1	HBA (Lipinski): 13	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 13.22	CX Basic pKa: ┄	CX LogP: 2.80	CX LogD: 2.80
Aromatic Rings: 1	Heavy Atoms: 41	QED Weighted: 0.46	Np Likeness Score: -0.24

References

1. Arora K, Mishra R, Tripathi R, Srivastava AK, Walter RD. (2004) GLUTATHIONE SYNTHESIS IN FILARIAL WORMS: AN ATTRACTIVE TARGET FOR THE DESIGN AND SYNTHESIS OF NEW ANTIFILARIALS, 13 (8): [10.1007/s00044-004-0111-x]

Source

Source(1):

Scientific Literature