ID: ALA3945033

Max Phase: Preclinical

Molecular Formula: C44H50ClN9O6S

Molecular Weight: 868.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCN(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc4[nH]cnc34)cc2[N+](=O)[O-])CC1

Standard InChI:  InChI=1S/C44H50ClN9O6S/c1-44(2)16-15-31(36(27-44)30-7-9-32(45)10-8-30)28-51-19-21-52(22-20-51)33-11-13-35(41(25-33)60-40-6-4-5-38-42(40)47-29-46-38)43(55)49-61(58,59)34-12-14-37(39(26-34)54(56)57)48-53-23-17-50(3)18-24-53/h4-14,25-26,29,48H,15-24,27-28H2,1-3H3,(H,46,47)(H,49,55)

Standard InChI Key:  JLJXTTBIPXLTSF-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: 868.46

Molecular Weight (Monoisotopic): 867.3293

AlogP: 7.40

#Rotatable Bonds: 12

Polar Surface Area: 169.28

Molecular Species: ACID

HBA: 12

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.15

CX Basic pKa: 7.95

CX LogP: 6.13

CX LogD: 6.33

Aromatic Rings: 5

Heavy Atoms: 61

QED Weighted: 0.08

Np Likeness Score: -1.03

References

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

Source

Source(1):

• BindingDB Database