1-(3',3'-diphenylpropyl)-4-[2'-(2'',4''-dichlorophenyl)ethyl]-7-[N-aminocarbonylmethyl-N-[2'-(2'',4''-dichlorophenyl)ethyl]aminocarbonyl]perhydro-1,4-diazepine-2,5-dione

ID: ALA252122

Cas Number: 937735-00-7

PubChem CID: 16739770

Product Number: Q648691, Order Now?

Max Phase: Preclinical

Molecular Formula: C39H38Cl4N4O4

Molecular Weight: 768.57

Molecule Type: Small molecule

In stock!

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: NC(=O)CN(CCc1ccc(Cl)cc1Cl)C(=O)C1CC(=O)N(CCc2ccc(Cl)cc2Cl)CC(=O)N1CCC(c1ccccc1)c1ccccc1

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

Standard InChI Key: YSUHYGYGQFSKDT-UHFFFAOYSA-N

Molfile:

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M  END

Associated Targets(Human)

SAOS-2 (672 Activities)

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

U-937 (7138 Activities)

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

U2OS (164939 Activities)

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

HeLa (62764 Activities)

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

A549 (127892 Activities)

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

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

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: 14
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: 0.15	Np Likeness Score: -0.80

References

1. Mondragón L, Orzáez M, Sanclimens G, Moure A, Armiñán A, Sepúlveda P, Messeguer A, Vicent MJ, Pérez-Payá E.. (2008) Modulation of cellular apoptosis with apoptotic protease-activating factor 1 (Apaf-1) inhibitors., 51 (3): [PMID:18197610] [10.1021/jm701195j]
2. 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]

1-(3',3'-diphenylpropyl)-4-[2'-(2'',4''-dichlorophenyl)ethyl]-7-[N-aminocarbonylmethyl-N-[2'-(2'',4''-dichlorophenyl)ethyl]aminocarbonyl]perhydro-1,4-diazepine-2,5-dione

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source