US9045524, 48

ID: ALA3673259

PubChem CID: 44519987

Max Phase: Preclinical

Molecular Formula: C35H40ClN5O11S

Molecular Weight: 774.25

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2n1)NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C(\Cl)S(C)(=O)=O)CC(=O)O

Standard InChI: InChI=1S/C35H40ClN5O11S/c1-20(2)31(34(48)38-24(17-29(42)43)16-28(36)53(3,50)51)41-33(47)26(15-23-14-13-22-11-7-8-12-25(22)37-23)39-32(46)27(18-30(44)45)40-35(49)52-19-21-9-5-4-6-10-21/h4-14,16,20,24,26-27,31H,15,17-19H2,1-3H3,(H,38,48)(H,39,46)(H,40,49)(H,41,47)(H,42,43)(H,44,45)/b28-16+/t24-,26+,27+,31+/m1/s1

Standard InChI Key: MFHQDLHNUMVDLA-COLSSZQCSA-N

Molfile:

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M  END

Associated Targets(Human)

CASP5 Tchem Caspase-5 (109 Activities)

Discover Target: CASP5

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

CASP9 Tchem Caspase-9 (154 Activities)

Discover Target: CASP9

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

CASP7 Tchem Caspase-7 (3146 Activities)

Discover Target: CASP7

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

CASP1 Tchem Caspase-1 (6235 Activities)

Discover Target: CASP1

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

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

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

Calculated Properties

Molecular Weight: 774.25	Molecular Weight (Monoisotopic): 773.2134	AlogP: 2.26	#Rotatable Bonds: 18
Polar Surface Area: 247.26	Molecular Species: ACID	HBA: 10	HBD: 6
#RO5 Violations: 2	HBA (Lipinski): 16	HBD (Lipinski): 6	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.62	CX Basic pKa: 3.92	CX LogP: 1.33	CX LogD: -4.14
Aromatic Rings: 3	Heavy Atoms: 53	QED Weighted: 0.11	Np Likeness Score: -0.07

US9045524, 48

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source