ID: ALA4587866

Max Phase: Preclinical

Molecular Formula: C61H78Cl2N12O7

Molecular Weight: 1089.36

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)CCc1cn(C[C@H]3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@H]3NC(=O)[C@@H](N)CC)nn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.Cl.Cl

Standard InChI:  InChI=1S/C61H76N12O7.2ClH/c1-3-47(62)56(75)67-54-42(25-28-45-30-32-49(72(45)60(54)79)58(77)65-52(38-17-9-5-10-18-38)39-19-11-6-12-20-39)35-64-51(74)34-27-44-37-71(70-69-44)36-43-26-29-46-31-33-50(73(46)61(80)55(43)68-57(76)48(63)4-2)59(78)66-53(40-21-13-7-14-22-40)41-23-15-8-16-24-41;;/h5-24,37,42-43,45-50,52-55H,3-4,25-36,62-63H2,1-2H3,(H,64,74)(H,65,77)(H,66,78)(H,67,75)(H,68,76);2*1H/t42-,43-,45+,46+,47+,48+,49+,50+,54+,55+;;/m1../s1

Standard InChI Key:  JQHHQYQJPGIYHH-YLYUIZQTSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1089.36

Molecular Weight (Monoisotopic): 1088.5960

AlogP:

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HBA:

HBD:

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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:

References

1.  (2013)  SMAC mimetic compounds as apoptosis inducers, 

Source

Source(1):

• Patent Bioactivity Data