ID: ALA3948315

Max Phase: Preclinical

Molecular Formula: C49H57ClN8O7S

Molecular Weight: 937.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCC(N6CCOCC6)CC5)c([N+](=O)[O-])c4)c(Oc4cccc5[nH]cnc45)c3)CC2)=C(c2ccc(Cl)cc2)C1

Standard InChI:  InChI=1S/C49H57ClN8O7S/c1-49(2)19-18-34(41(30-49)33-6-8-35(50)9-7-33)31-55-20-22-56(23-21-55)38-14-16-40(46(28-38)65-45-5-3-4-43-47(45)52-32-51-43)48(59)54-66(62,63)39-15-17-42(44(29-39)58(60)61)53-36-10-12-37(13-11-36)57-24-26-64-27-25-57/h3-9,14-17,28-29,32,36-37,53H,10-13,18-27,30-31H2,1-2H3,(H,51,52)(H,54,59)

Standard InChI Key:  XGZZEDXPHWAXMM-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 937.56

Molecular Weight (Monoisotopic): 936.3759

AlogP: 8.88

#Rotatable Bonds: 13

Polar Surface Area: 175.27

Molecular Species: ACID

HBA: 12

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.17

CX Basic pKa: 8.08

CX LogP: 7.32

CX LogD: 6.89

Aromatic Rings: 5

Heavy Atoms: 66

QED Weighted: 0.08

Np Likeness Score: -1.11

References

1.  (2015)  Bcl-2-selective apoptosis-inducing agents for the treatment of cancer and immune diseases, 

Source

Source(1):

• BindingDB Database