ID: ALA4571036

Max Phase: Preclinical

Molecular Formula: C31H43ClN6O3S

Molecular Weight: 578.78

Molecule Type: Unknown

Representations

Canonical SMILES:  CCNC(=S)NC[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@H]1NC(=O)[C@@H](N)CC.Cl

Standard InChI:  InChI=1S/C31H42N6O3S.ClH/c1-3-24(32)28(38)36-27-22(19-34-31(41)33-4-2)15-16-23-17-18-25(37(23)30(27)40)29(39)35-26(20-11-7-5-8-12-20)21-13-9-6-10-14-21;/h5-14,22-27H,3-4,15-19,32H2,1-2H3,(H,35,39)(H,36,38)(H2,33,34,41);1H/t22-,23+,24+,25+,27+;/m1./s1

Standard InChI Key:  XQRKPDCGMBDONR-NRQLCLFFSA-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: 578.78

Molecular Weight (Monoisotopic): 578.3039

AlogP: 2.37

#Rotatable Bonds: 10

Polar Surface Area: 128.59

Molecular Species: NEUTRAL

HBA: 5

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.37

CX Basic pKa: 8.15

CX LogP: 2.44

CX LogD: 1.62

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.27

Np Likeness Score: -0.43

References

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

Source

Source(1):

• Patent Bioactivity Data