ID: ALA3953632

Max Phase: Preclinical

Molecular Formula: C45H51ClN8O9S2

Molecular Weight: 947.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CN(S(C)(=O)=O)CCO5)c([N+](=O)[O-])c4)c(Oc4cccc5[nH]cnc45)c3)CC2)=C(c2ccc(Cl)cc2)C1

Standard InChI:  InChI=1S/C45H51ClN8O9S2/c1-45(2)16-15-31(37(25-45)30-7-9-32(46)10-8-30)27-51-17-19-52(20-18-51)33-11-13-36(42(23-33)63-41-6-4-5-39-43(41)49-29-48-39)44(55)50-65(60,61)35-12-14-38(40(24-35)54(56)57)47-26-34-28-53(21-22-62-34)64(3,58)59/h4-14,23-24,29,34,47H,15-22,25-28H2,1-3H3,(H,48,49)(H,50,55)

Standard InChI Key:  JZAWPVMEFGREHJ-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: 947.54

Molecular Weight (Monoisotopic): 946.2909

AlogP: 6.89

#Rotatable Bonds: 14

Polar Surface Area: 209.41

Molecular Species: ACID

HBA: 13

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.18

CX Basic pKa: 7.95

CX LogP: 4.93

CX LogD: 5.08

Aromatic Rings: 5

Heavy Atoms: 65

QED Weighted: 0.08

Np Likeness Score: -1.20

References

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

Source

Source(1):

• BindingDB Database