ID: ALA498518

Max Phase: Preclinical

Molecular Formula: C16H13BrF3NOS

Molecular Weight: 404.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(Br)cc1C1CNc2cc(C(F)(F)F)ccc2S1

Standard InChI:  InChI=1S/C16H13BrF3NOS/c1-22-13-4-3-10(17)7-11(13)15-8-21-12-6-9(16(18,19)20)2-5-14(12)23-15/h2-7,15,21H,8H2,1H3

Standard InChI Key:  QBUCWYPAHYNZRD-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: 404.25

Molecular Weight (Monoisotopic): 402.9853

AlogP: 5.74

#Rotatable Bonds: 2

Polar Surface Area: 21.26

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.13

CX LogP: 4.89

CX LogD: 4.89

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.69

Np Likeness Score: -0.93

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