ID: ALA4540222

Max Phase: Preclinical

Molecular Formula: C35H44ClN5O5S

Molecular Weight: 645.83

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNS(=O)(=O)c1ccc(C)cc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.Cl

Standard InChI:  InChI=1S/C35H43N5O5S.ClH/c1-3-29(36)33(41)39-32-26(22-37-46(44,45)28-19-14-23(2)15-20-28)16-17-27-18-21-30(40(27)35(32)43)34(42)38-31(24-10-6-4-7-11-24)25-12-8-5-9-13-25;/h4-15,19-20,26-27,29-32,37H,3,16-18,21-22,36H2,1-2H3,(H,38,42)(H,39,41);1H/t26-,27+,29+,30+,32+;/m1./s1

Standard InChI Key:  MJAJBVCIBXISQG-CYBMLNRPSA-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: 645.83

Molecular Weight (Monoisotopic): 645.2985

AlogP: 3.17

#Rotatable Bonds: 11

Polar Surface Area: 150.70

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.39

CX Basic pKa: 8.14

CX LogP: 3.43

CX LogD: 2.61

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.25

Np Likeness Score: -0.56

References

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

Source

Source(1):

• Patent Bioactivity Data