US8883771, 46

ID: ALA3699061

PubChem CID: 91669031

Max Phase: Preclinical

Molecular Formula: C54H78N12O8

Molecular Weight: 1023.29

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(C(=O)NCCCCCCNC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC4Cc5ccccc5C4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CCC(C(=O)NC3Cc4ccccc4C3)N2C1=O

Standard InChI: InChI=1S/C54H78N12O8/c1-33(55-3)47(67)61-43-31-63(25-21-41-17-19-45(65(41)51(43)71)49(69)59-39-27-35-13-7-8-14-36(35)28-39)53(73)57-23-11-5-6-12-24-58-54(74)64-26-22-42-18-20-46(50(70)60-40-29-37-15-9-10-16-38(37)30-40)66(42)52(72)44(32-64)62-48(68)34(2)56-4/h7-10,13-16,33-34,39-46,55-56H,5-6,11-12,17-32H2,1-4H3,(H,57,73)(H,58,74)(H,59,69)(H,60,70)(H,61,67)(H,62,68)/t33-,34-,41+,42+,43-,44-,45-,46?/m0/s1

Standard InChI Key: SSMLZQXCERBKCH-WFKJSGNSSA-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

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

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

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: 1023.29	Molecular Weight (Monoisotopic): 1022.6066	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, 46

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source