ID: ALA3939679

Max Phase: Preclinical

Molecular Formula: C49H59ClN8O9S

Molecular Weight: 971.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCCOCCN1CCO[C@H](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/C49H59ClN8O9S/c1-49(2)16-15-35(41(29-49)34-7-9-36(50)10-8-34)31-55-17-19-57(20-18-55)37-11-13-40(46(27-37)67-45-6-4-5-43-47(45)53-33-52-43)48(59)54-68(62,63)39-12-14-42(44(28-39)58(60)61)51-30-38-32-56(22-24-66-38)21-23-65-26-25-64-3/h4-14,27-28,33,38,51H,15-26,29-32H2,1-3H3,(H,52,53)(H,54,59)/t38-/m1/s1

Standard InChI Key:  MQIAIAINUVPTIA-KXQOOQHDSA-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: 971.58

Molecular Weight (Monoisotopic): 970.3814

AlogP: 7.60

#Rotatable Bonds: 19

Polar Surface Area: 193.73

Molecular Species: ACID

HBA: 14

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.15

CX Basic pKa: 7.95

CX LogP: 6.10

CX LogD: 6.23

Aromatic Rings: 5

Heavy Atoms: 68

QED Weighted: 0.04

Np Likeness Score: -1.16

References

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

Source

Source(1):

• BindingDB Database