ID: ALA3984987

Max Phase: Preclinical

Molecular Formula: C47H53ClN6O7S

Molecular Weight: 881.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCC(COc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3ccc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1

Standard InChI:  InChI=1S/C47H53ClN6O7S/c1-47(2)18-14-35(41(29-47)33-4-6-36(48)7-5-33)30-52-22-24-53(25-23-52)37-8-11-40(45(27-37)61-38-9-12-42-34(26-38)15-19-49-42)46(55)50-62(58,59)39-10-13-44(43(28-39)54(56)57)60-31-32-16-20-51(3)21-17-32/h4-13,15,19,26-28,32,49H,14,16-18,20-25,29-31H2,1-3H3,(H,50,55)

Standard InChI Key:  QTRWQAGIHZWZSY-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: 881.50

Molecular Weight (Monoisotopic): 880.3385

AlogP: 9.15

#Rotatable Bonds: 13

Polar Surface Area: 150.35

Molecular Species: ZWITTERION

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.16

CX Basic pKa: 9.08

CX LogP: 7.60

CX LogD: 6.78

Aromatic Rings: 5

Heavy Atoms: 62

QED Weighted: 0.09

Np Likeness Score: -0.97

References

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

Source

Source(1):

• BindingDB Database