ID: ALA8347

Max Phase: Preclinical

Molecular Formula: C16H10ClF4NO2

Molecular Weight: 359.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(Cl)cc1[C@@]1(F)C(=O)Nc2cc(C(F)(F)F)ccc21

Standard InChI:  InChI=1S/C16H10ClF4NO2/c1-24-13-5-3-9(17)7-11(13)15(18)10-4-2-8(16(19,20)21)6-12(10)22-14(15)23/h2-7H,1H3,(H,22,23)/t15-/m1/s1

Standard InChI Key:  ULYONBAOIMCNEH-OAHLLOKOSA-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: 359.71

Molecular Weight (Monoisotopic): 359.0336

AlogP: 4.53

#Rotatable Bonds: 2

Polar Surface Area: 38.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.56

CX Basic pKa:

CX LogP: 4.23

CX LogD: 4.23

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.80

Np Likeness Score: -0.65

References

1. Hewawasam P, Gribkoff VK, Pendri Y, Dworetzky SI, Meanwell NA, Martinez E, Boissard CG, Post-Munson DJ, Trojnacki JT, Yeleswaram K, Pajor LM, Knipe J, Gao Q, Perrone R, Starrett JE..  (2002)  The synthesis and characterization of BMS-204352 (MaxiPost) and related 3-fluorooxindoles as openers of maxi-K potassium channels.,  12  (7): [PMID:11909708] [10.1016/s0960-894x(02)00101-4]

Source

Source(1):

• Scientific Literature