ID: ALA3938448

Max Phase: Preclinical

Molecular Formula: C46H51ClN8O8S

Molecular Weight: 911.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N1CCOC(CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc4[nH]cnc34)cc2[N+](=O)[O-])C1

Standard InChI:  InChI=1S/C46H51ClN8O8S/c1-30(56)54-21-22-62-35(28-54)26-48-39-14-12-36(24-41(39)55(58)59)64(60,61)51-45(57)37-13-11-34(23-43(37)63-42-6-4-5-40-44(42)50-29-49-40)53-19-17-52(18-20-53)27-32-15-16-46(2,3)25-38(32)31-7-9-33(47)10-8-31/h4-14,23-24,29,35,48H,15-22,25-28H2,1-3H3,(H,49,50)(H,51,57)

Standard InChI Key:  PEBYWYUAUQCZLW-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: 911.48

Molecular Weight (Monoisotopic): 910.3239

AlogP: 7.48

#Rotatable Bonds: 13

Polar Surface Area: 192.34

Molecular Species: ACID

HBA: 12

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.18

CX Basic pKa: 7.95

CX LogP: 5.43

CX LogD: 5.59

Aromatic Rings: 5

Heavy Atoms: 64

QED Weighted: 0.08

Np Likeness Score: -1.13

References

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

Source

Source(1):

• BindingDB Database