US9045524, 70

ID: ALA3678064

PubChem CID: 67986036

Max Phase: Preclinical

Molecular Formula: C40H43N5O11S

Molecular Weight: 801.88

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(Cc1ccc2ccccc2n1)NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CC(=O)O

Standard InChI: InChI=1S/C40H43N5O11S/c1-25(2)36(39(52)42-29(22-34(46)47)19-20-57(54,55)30-14-7-4-8-15-30)45-38(51)32(21-28-18-17-27-13-9-10-16-31(27)41-28)43-37(50)33(23-35(48)49)44-40(53)56-24-26-11-5-3-6-12-26/h3-20,25,29,32-33,36H,21-24H2,1-2H3,(H,42,52)(H,43,50)(H,44,53)(H,45,51)(H,46,47)(H,48,49)/b20-19+/t29-,32?,33+,36+/m1/s1

Standard InChI Key: CPFXCSLAAJOPLW-SDRXBJFUSA-N

Molfile:

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M  END

Associated Targets(Human)

CASP7 Tchem Caspase-7 (3146 Activities)

Discover Target: CASP7

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

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

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: 801.88	Molecular Weight (Monoisotopic): 801.2680	AlogP: 3.12	#Rotatable Bonds: 19
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: 3.51	CX Basic pKa: 4.33	CX LogP: 1.93	CX LogD: -3.54
Aromatic Rings: 4	Heavy Atoms: 57	QED Weighted: 0.08	Np Likeness Score: -0.12

US9045524, 70

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source