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Compounds
ALA206126

(S)-2-((S)-2-(2-(10H-phenothiazin-2-yloxy)acetamido)-3,3-dimethylbutanamido)-N-((3S)-2-hydroxy-tetrahydrofuran-3-yl)-4-methylpentanamide

ID: ALA206126

Chembl Id: CHEMBL206126

PubChem CID: 11444648

Max Phase: Preclinical

Molecular Formula: C30H40N4O6S

Molecular Weight: 584.74

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)COc1ccc2c(c1)Nc1ccccc1S2)C(C)(C)C)C(=O)N[C@H]1CCOC1O

Standard InChI: InChI=1S/C30H40N4O6S/c1-17(2)14-22(27(36)32-20-12-13-39-29(20)38)33-28(37)26(30(3,4)5)34-25(35)16-40-18-10-11-24-21(15-18)31-19-8-6-7-9-23(19)41-24/h6-11,15,17,20,22,26,29,31,38H,12-14,16H2,1-5H3,(H,32,36)(H,33,37)(H,34,35)/t20-,22-,26+,29?/m0/s1

Standard InChI Key: ZEPJUNYIGZQROD-YBSOJNAPSA-N

Alternative Forms

Parent:

ALA206126
(S)-2-((S)-2-(2-(10H-phenothiazin-2-yloxy)acetamido)-3,3-dimethylbutanamido)-N-((3S)-2-hydroxy-tetrahydrofuran-3-yl)-4-methylpentanamide

Associated Targets(Human)

CAPNS1 Tbio Calpain 1 (176 Activities)

Discover Target: CAPNS1

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

CTSB Tchem Cathepsin B (3822 Activities)

Discover Target: CTSB

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

CASP3 Tchem Caspase-3 (3632 Activities)

Discover Target: CASP3

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

Associated Targets(non-human)

Alpha-chymotrypsin (819 Activities)

Explore this target

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: 584.74	Molecular Weight (Monoisotopic): 584.2669	AlogP: 3.56	#Rotatable Bonds: 10
Polar Surface Area: 138.02	Molecular Species: NEUTRAL	HBA: 8	HBD: 5
#RO5 Violations: 1	HBA (Lipinski): 10	HBD (Lipinski): 5	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 11.53	CX Basic pKa: ┄	CX LogP: 3.35	CX LogD: 3.35
Aromatic Rings: 2	Heavy Atoms: 41	QED Weighted: 0.24	Np Likeness Score: -0.13

References

1. Auvin S, Pignol B, Navet E, Troadec M, Carré D, Camara J, Bigg D, Chabrier PE.. (2006) Novel dual inhibitors of calpain and lipid peroxidation with enhanced cellular activity., 16 (6): [PMID:16380258] [10.1016/j.bmcl.2005.12.036]

Source

Source(1):

Scientific Literature