ID: ALA2348861

Max Phase: Preclinical

Molecular Formula: C19H22F4N2O5S

Molecular Weight: 466.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1C(=O)N(CCCCF)c2ccc(S(=O)(=O)N3CCC[C@H]3COCC(F)(F)F)cc21

Standard InChI:  InChI=1S/C19H22F4N2O5S/c20-7-1-2-8-24-16-6-5-14(10-15(16)17(26)18(24)27)31(28,29)25-9-3-4-13(25)11-30-12-19(21,22)23/h5-6,10,13H,1-4,7-9,11-12H2/t13-/m0/s1

Standard InChI Key:  HOUWXSCEZSJNPK-ZDUSSCGKSA-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: 466.45

Molecular Weight (Monoisotopic): 466.1186

AlogP: 2.70

#Rotatable Bonds: 9

Polar Surface Area: 83.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.02

CX LogD: 2.02

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.32

Np Likeness Score: -1.42

References

1. Limpachayaporn P, Schäfers M, Schober O, Kopka K, Haufe G..  (2013)  Synthesis of new fluorinated, 2-substituted 5-pyrrolidinylsulfonyl isatin derivatives as caspase-3 and caspase-7 inhibitors: nonradioactive counterparts of putative PET-compatible apoptosis imaging agents.,  21  (7): [PMID:23411396] [10.1016/j.bmc.2013.01.011]

Source

Source(1):

• Scientific Literature