ID: ALA3910432

Max Phase: Preclinical

Molecular Formula: C44H48Cl2N6O6S

Molecular Weight: 859.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cnc(OCCC5CCCO5)c(Cl)c4)c(Oc4cccc5[nH]ncc45)c3)CC2)=C(c2ccc(Cl)cc2)C1

Standard InChI:  InChI=1S/C44H48Cl2N6O6S/c1-44(2)16-14-30(36(25-44)29-8-10-31(45)11-9-29)28-51-17-19-52(20-18-51)32-12-13-35(41(23-32)58-40-7-3-6-39-37(40)27-48-49-39)42(53)50-59(54,55)34-24-38(46)43(47-26-34)57-22-15-33-5-4-21-56-33/h3,6-13,23-24,26-27,33H,4-5,14-22,25,28H2,1-2H3,(H,48,49)(H,50,53)

Standard InChI Key:  BIGFZWFFVCNYSU-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: 859.88

Molecular Weight (Monoisotopic): 858.2733

AlogP: 8.91

#Rotatable Bonds: 13

Polar Surface Area: 138.98

Molecular Species: ACID

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.13

CX Basic pKa: 7.96

CX LogP: 6.65

CX LogD: 6.78

Aromatic Rings: 5

Heavy Atoms: 59

QED Weighted: 0.12

Np Likeness Score: -1.05

References

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

Source

Source(1):

• BindingDB Database