ID: ALA4531301

Max Phase: Preclinical

Molecular Formula: C30H42Cl2N6O4

Molecular Weight: 548.69

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)CN)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.Cl.Cl

Standard InChI:  InChI=1S/C30H40N6O4.2ClH/c1-2-23(32)28(38)35-27-21(18-33-25(37)17-31)13-14-22-15-16-24(36(22)30(27)40)29(39)34-26(19-9-5-3-6-10-19)20-11-7-4-8-12-20;;/h3-12,21-24,26-27H,2,13-18,31-32H2,1H3,(H,33,37)(H,34,39)(H,35,38);2*1H/t21-,22+,23+,24+,27+;;/m1../s1

Standard InChI Key:  NVEPWWLMNWPHOF-WSZFJJFXSA-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: 548.69

Molecular Weight (Monoisotopic): 548.3111

AlogP: 0.96

#Rotatable Bonds: 10

Polar Surface Area: 159.65

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.23

CX Basic pKa: 8.44

CX LogP: 0.38

CX LogD: -1.25

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.30

Np Likeness Score: -0.26

References

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

Source

Source(1):

• Patent Bioactivity Data