ID: ALA497861

Max Phase: Preclinical

Molecular Formula: C17H11BrF3NO2S

Molecular Weight: 430.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(Br)cc1/C=C1\Sc2ccc(C(F)(F)F)cc2NC1=O

Standard InChI:  InChI=1S/C17H11BrF3NO2S/c1-24-13-4-3-11(18)6-9(13)7-15-16(23)22-12-8-10(17(19,20)21)2-5-14(12)25-15/h2-8H,1H3,(H,22,23)/b15-7-

Standard InChI Key:  AHXGOHQFKZZDST-CHHVJCJISA-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: 430.25

Molecular Weight (Monoisotopic): 428.9646

AlogP: 5.56

#Rotatable Bonds: 2

Polar Surface Area: 38.33

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.57

CX Basic pKa:

CX LogP: 4.85

CX LogD: 4.85

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.63

Np Likeness Score: -1.56

References

1. Calderone V, Spogli R, Martelli A, Manfroni G, Testai L, Sabatini S, Tabarrini O, Cecchetti V..  (2008)  Novel 1,4-benzothiazine derivatives as large conductance Ca2+-activated potassium channel openers.,  51  (16): [PMID:18680269] [10.1021/jm701605f]

Source

Source(1):

• Scientific Literature