ID: ALA1689146

Max Phase: Preclinical

Molecular Formula: C48H55ClF3N7O5S3

Molecular Weight: 998.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc4c(NS(=O)(=O)c5ccc(N[C@H](CCN6CCOCC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)ncnc4c3)CC2)C1

Standard InChI:  InChI=1S/C48H55ClF3N7O5S3/c1-47(2)18-16-41(34-8-10-36(49)11-9-34)35(30-47)31-58-20-22-59(23-21-58)38-12-14-42-44(28-38)53-33-54-46(42)56-67(62,63)40-13-15-43(45(29-40)66(60,61)48(50,51)52)55-37(17-19-57-24-26-64-27-25-57)32-65-39-6-4-3-5-7-39/h3-15,28-29,33,37,55H,16-27,30-32H2,1-2H3,(H,53,54,56)/t37-/m1/s1

Standard InChI Key:  TVDUKEWRDIIDNF-DIPNUNPCSA-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: 998.66

Molecular Weight (Monoisotopic): 997.3067

AlogP: 9.46

#Rotatable Bonds: 16

Polar Surface Area: 137.07

Molecular Species: NEUTRAL

HBA: 12

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 6.71

CX Basic pKa: 8.27

CX LogP: 8.38

CX LogD: 8.27

Aromatic Rings: 5

Heavy Atoms: 67

QED Weighted: 0.09

Np Likeness Score: -1.07

References

1. Sleebs BE, Czabotar PE, Fairbrother WJ, Fairlie WD, Flygare JA, Huang DC, Kersten WJ, Koehler MF, Lessene G, Lowes K, Parisot JP, Smith BJ, Smith ML, Souers AJ, Street IP, Yang H, Baell JB..  (2011)  Quinazoline sulfonamides as dual binders of the proteins B-cell lymphoma 2 and B-cell lymphoma extra long with potent proapoptotic cell-based activity.,  54  (6): [PMID:21366295] [10.1021/jm101596e]

Source

Source(1):

• Scientific Literature