US8883771, 49

ID: ALA3699064

PubChem CID: 91669034

Max Phase: Preclinical

Molecular Formula: C56H82N12O8

Molecular Weight: 1051.35

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)N[C@H]4C[C@H](c5ccccc5)C4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CCC(C(=O)N[C@H]3C[C@H](c4ccccc4)C3)N2C1=O

Standard InChI: InChI=1S/C56H82N12O8/c1-35(57-3)49(69)63-45-33-65(27-23-43-19-21-47(67(43)53(45)73)51(71)61-41-29-39(30-41)37-15-9-7-10-16-37)55(75)59-25-13-5-6-14-26-60-56(76)66-28-24-44-20-22-48(68(44)54(74)46(34-66)64-50(70)36(2)58-4)52(72)62-42-31-40(32-42)38-17-11-8-12-18-38/h7-12,15-18,35-36,39-48,57-58H,5-6,13-14,19-34H2,1-4H3,(H,59,75)(H,60,76)(H,61,71)(H,62,72)(H,63,69)(H,64,70)/t35-,36-,39-,40-,41-,42-,43+,44+,45-,46-,47-,48?/m0/s1

Standard InChI Key: WQMKNMZJGAAGQE-KLHDFXFJSA-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: 1051.35	Molecular Weight (Monoisotopic): 1050.6379	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, 49

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source