ID: ALA7986

Max Phase: Preclinical

Molecular Formula: C16H10ClF4NO2

Molecular Weight: 359.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(Cl)c(C2(F)C(=O)Nc3c(C(F)(F)F)cccc32)c1

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

Standard InChI Key:  RYXGYTUHROHEBZ-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: 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: 10.96

CX Basic pKa:

CX LogP: 4.23

CX LogD: 4.23

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.80

Np Likeness Score: -0.60

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