US8883771, 10

ID: ALA3699025

PubChem CID: 89982363

Max Phase: Preclinical

Molecular Formula: C62H84N10O10S2

Molecular Weight: 1193.55

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: CN[C@@H](C)C(=O)N[C@H]1CN(S(=O)(=O)CCCCCCCCS(=O)(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O

Standard InChI: InChI=1S/C62H84N10O10S2/c1-43(63-3)57(73)65-51-41-69(37-35-49-31-33-53(71(49)61(51)77)59(75)67-55(45-23-13-9-14-24-45)46-25-15-10-16-26-46)83(79,80)39-21-7-5-6-8-22-40-84(81,82)70-38-36-50-32-34-54(72(50)62(78)52(42-70)66-58(74)44(2)64-4)60(76)68-56(47-27-17-11-18-28-47)48-29-19-12-20-30-48/h9-20,23-30,43-44,49-56,63-64H,5-8,21-22,31-42H2,1-4H3,(H,65,73)(H,66,74)(H,67,75)(H,68,76)/t43-,44-,49+,50+,51-,52-,53-,54?/m0/s1

Standard InChI Key: SUUFHAIKNRCHDE-IICSQRIHSA-N

Molfile:

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M  END

Associated Targets(Human)

BIRC3 Tchem Baculoviral IAP repeat-containing protein 3 (320 Activities)

Discover Target: BIRC3

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

BIRC2 Tchem Baculoviral IAP repeat-containing protein 2 (984 Activities)

Discover Target: BIRC2

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

XIAP Tchem Inhibitor of apoptosis protein 3 (3673 Activities)

Discover Target: XIAP

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: 1193.55	Molecular Weight (Monoisotopic): 1192.5813	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

US8883771, 10

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source