ID: ALA4526444

Max Phase: Preclinical

Molecular Formula: C29H40ClN7O3

Molecular Weight: 533.68

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=N)N)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.Cl

Standard InChI:  InChI=1S/C29H39N7O3.ClH/c1-2-22(30)26(37)35-25-20(17-33-29(31)32)13-14-21-15-16-23(36(21)28(25)39)27(38)34-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19;/h3-12,20-25H,2,13-17,30H2,1H3,(H,34,38)(H,35,37)(H4,31,32,33);1H/t20-,21+,22+,23+,25+;/m1./s1

Standard InChI Key:  JUUWNZDAZJOWJE-LEXAFCJOSA-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: 533.68

Molecular Weight (Monoisotopic): 533.3114

AlogP: 1.37

#Rotatable Bonds: 9

Polar Surface Area: 166.43

Molecular Species: BASE

HBA: 5

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.25

CX Basic pKa: 11.92

CX LogP: 0.73

CX LogD: -2.05

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.21

Np Likeness Score: -0.04

References

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

Source

Source(1):

• Patent Bioactivity Data