ID: ALA3960553

Max Phase: Preclinical

Molecular Formula: C45H48Cl2F2N6O5S

Molecular Weight: 893.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cnc(OCC5CCC(F)(F)CC5)c(Cl)c4)c(Oc4cccc5[nH]cnc45)c3)CC2)=C(c2ccc(Cl)cc2)C1

Standard InChI:  InChI=1S/C45H48Cl2F2N6O5S/c1-44(2)15-14-31(36(24-44)30-6-8-32(46)9-7-30)26-54-18-20-55(21-19-54)33-10-11-35(40(22-33)60-39-5-3-4-38-41(39)52-28-51-38)42(56)53-61(57,58)34-23-37(47)43(50-25-34)59-27-29-12-16-45(48,49)17-13-29/h3-11,22-23,25,28-29H,12-21,24,26-27H2,1-2H3,(H,51,52)(H,53,56)

Standard InChI Key:  VVVAKMPZNXONCI-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: 893.88

Molecular Weight (Monoisotopic): 892.2752

AlogP: 10.17

#Rotatable Bonds: 12

Polar Surface Area: 129.75

Molecular Species: ACID

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.13

CX Basic pKa: 7.95

CX LogP: 7.71

CX LogD: 7.86

Aromatic Rings: 5

Heavy Atoms: 61

QED Weighted: 0.13

Np Likeness Score: -0.85

References

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

Source

Source(1):

• BindingDB Database