US8883771, 29

ID: ALA3699044

PubChem CID: 73334969

Max Phase: Preclinical

Molecular Formula: C54H68F2N12O8

Molecular Weight: 1051.21

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)Nc2ccc(NC(=O)N3CC[C@H]4CC[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccc(F)cc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CC[C@@H](C(=O)N[C@H]3C[C@@H]3c3ccc(F)cc3)N2C1=O

Standard InChI: InChI=1S/C54H68F2N12O8/c1-29(57-3)47(69)63-43-27-65(23-21-37-17-19-45(67(37)51(43)73)49(71)61-41-25-39(41)31-5-9-33(55)10-6-31)53(75)59-35-13-15-36(16-14-35)60-54(76)66-24-22-38-18-20-46(68(38)52(74)44(28-66)64-48(70)30(2)58-4)50(72)62-42-26-40(42)32-7-11-34(56)12-8-32/h5-16,29-30,37-46,57-58H,17-28H2,1-4H3,(H,59,75)(H,60,76)(H,61,71)(H,62,72)(H,63,69)(H,64,70)/t29-,30-,37+,38+,39+,40+,41-,42-,43-,44-,45-,46-/m0/s1

Standard InChI Key: VYHLHPBZNAVRBJ-YURXNXITSA-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: 1051.21	Molecular Weight (Monoisotopic): 1050.5251	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, 29

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source