rac-N-(2-amino-2-oxoethyl)-N-(2,4-dichlorophenethyl)-2-(4-(2,4-dichlorophenethyl)-1-(3,3-diphenylpropyl)-3,6-dioxopiperazin-2-yl)acetamide

ID: ALA2203814

Cas Number: 1263476-29-4

PubChem CID: 68751640

Max Phase: Preclinical

Molecular Formula: C39H38Cl4N4O4

Molecular Weight: 768.57

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: NC(=O)CN(CCc1ccc(Cl)cc1Cl)C(=O)CC1C(=O)N(CCc2ccc(Cl)cc2Cl)CC(=O)N1CCC(c1ccccc1)c1ccccc1

Standard InChI: InChI=1S/C39H38Cl4N4O4/c40-30-13-11-28(33(42)21-30)15-18-45(24-36(44)48)37(49)23-35-39(51)46(19-16-29-12-14-31(41)22-34(29)43)25-38(50)47(35)20-17-32(26-7-3-1-4-8-26)27-9-5-2-6-10-27/h1-14,21-22,32,35H,15-20,23-25H2,(H2,44,48)

Standard InChI Key: SMGIHWYGEYMISR-UHFFFAOYSA-N

Molfile:

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M  END

Associated Targets(Human)

CASP9 Tchem Apoptotic protease-activating factor 1/Caspase-3/Caspase-9/Cytochrome c (6 Activities)

Discover Target: CASP9

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

APAF1 Tchem Apoptotic protease-activating factor 1 (1188 Activities)

Discover Target: APAF1

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: 768.57	Molecular Weight (Monoisotopic): 766.1647	AlogP: 7.05	#Rotatable Bonds: 15
Polar Surface Area: 104.02	Molecular Species: NEUTRAL	HBA: 4	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 8	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 6.80	CX LogD: 6.80
Aromatic Rings: 4	Heavy Atoms: 51	QED Weighted: 0.14	Np Likeness Score: -0.86

References

1. Moure A, Orzáez M, Sancho M, Messeguer A.. (2012) Synthesis of enantiomerically pure perhydro-1,4-diazepine-2,5-dione and 1,4-piperazine-2,5-dione derivatives exhibiting potent activity as apoptosis inhibitors., 22 (23): [PMID:23079529] [10.1016/j.bmcl.2012.09.078]
2. Corredor M, Bujons J, Orzáez M, Sancho M, Pérez-Payá E, Alfonso I, Messeguer A.. (2013) Optimizing the control of apoptosis by amide/triazole isosteric substitution in a constrained peptoid., 63 [PMID:23624308] [10.1016/j.ejmech.2013.03.004]

rac-N-(2-amino-2-oxoethyl)-N-(2,4-dichlorophenethyl)-2-(4-(2,4-dichlorophenethyl)-1-(3,3-diphenylpropyl)-3,6-dioxopiperazin-2-yl)acetamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source