ID: ALA3971663

Max Phase: Preclinical

Molecular Formula: C43H45Cl2FN6O7S

Molecular Weight: 879.84

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)CC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cnc(OCC5(F)CCOCC5)c(Cl)c4)c(Oc4cccc5[nH]ncc45)c3)CC2)CO1

Standard InChI:  InChI=1S/C43H45Cl2FN6O7S/c1-42(2)22-34(28-6-8-30(44)9-7-28)29(26-58-42)25-51-14-16-52(17-15-51)31-10-11-33(39(20-31)59-38-5-3-4-37-35(38)24-48-49-37)40(53)50-60(54,55)32-21-36(45)41(47-23-32)57-27-43(46)12-18-56-19-13-43/h3-11,20-21,23-24H,12-19,22,25-27H2,1-2H3,(H,48,49)(H,50,53)

Standard InChI Key:  NHOKPADXJUQJEP-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: 879.84

Molecular Weight (Monoisotopic): 878.2432

AlogP: 7.85

#Rotatable Bonds: 12

Polar Surface Area: 148.21

Molecular Species: ACID

HBA: 11

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.13

CX Basic pKa: 7.69

CX LogP: 4.84

CX LogD: 5.01

Aromatic Rings: 5

Heavy Atoms: 60

QED Weighted: 0.13

Np Likeness Score: -1.14

References

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

Source

Source(1):

• BindingDB Database