ID: ALA2031022

Max Phase: Preclinical

Molecular Formula: C45H47Cl3N6O5S

Molecular Weight: 890.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4c(c3)CCN4Cc3ccc(Cl)c(Cl)c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl

Standard InChI:  InChI=1S/C45H47Cl3N6O5S/c1-4-6-20-51(21-7-5-2)45(57)42-41(48)29(3)54(49-42)40-16-13-33(26-36(40)44(56)53-23-18-31-10-8-9-11-34(31)28-53)43(55)50-60(58,59)35-14-17-39-32(25-35)19-22-52(39)27-30-12-15-37(46)38(47)24-30/h8-17,24-26H,4-7,18-23,27-28H2,1-3H3,(H,50,55)

Standard InChI Key:  LSUYYAQQSRUTLE-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: 890.33

Molecular Weight (Monoisotopic): 888.2394

AlogP: 9.06

#Rotatable Bonds: 14

Polar Surface Area: 124.92

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.32

CX Basic pKa: 0.22

CX LogP: 9.79

CX LogD: 8.85

Aromatic Rings: 5

Heavy Atoms: 60

QED Weighted: 0.12

Np Likeness Score: -1.62

References

1. Perez HL, Banfi P, Bertrand J, Cai ZW, Grebinski JW, Kim K, Lippy J, Modugno M, Naglich J, Schmidt RJ, Tebben A, Vianello P, Wei DD, Zhang L, Galvani A, Lombardo LJ, Borzilleri RM..  (2012)  Identification of a phenylacylsulfonamide series of dual Bcl-2/Bcl-xL antagonists.,  22  (12): [PMID:22608961] [10.1016/j.bmcl.2012.04.103]

2.  (2016)  Substituted sulfonamides useful as antiapoptotic Bcl inhibitors, 

Source

Source(2):

• Scientific Literature
• BindingDB Database