ID: ALA5192713

Max Phase: Preclinical

Molecular Formula: C16H17Br2N3O4S

Molecular Weight: 507.20

Representations

Canonical SMILES:  Cc1cc(NC(=O)COc2ccc(Br)cc2Br)n(C2CCS(=O)(=O)C2)n1

Standard InChI:  InChI=1S/C16H17Br2N3O4S/c1-10-6-15(21(20-10)12-4-5-26(23,24)9-12)19-16(22)8-25-14-3-2-11(17)7-13(14)18/h2-3,6-7,12H,4-5,8-9H2,1H3,(H,19,22)

Standard InChI Key:  VKBCGDYOAUEBLJ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 507.20

Molecular Weight (Monoisotopic): 504.9307

AlogP: 3.09

#Rotatable Bonds: 5

Polar Surface Area: 90.29

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.33

CX Basic pKa: 3.11

CX LogP: 1.69

CX LogD: 1.69

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.67

Np Likeness Score: -2.43

References

1. Sharma S, Lesiak L, Aretz CD, Du Y, Kumar S, Gautam N, Alnouti Y, Dhuria NV, Chhonker YS, Weaver CD, Hopkins CR..  (2021)  Discovery, synthesis and biological characterization of a series of N-(1-(1,1-dioxidotetrahydrothiophen-3-yl)-3-methyl-1H-pyrazol-5-yl)acetamide ethers as novel GIRK1/2 potassium channel activators.,  12  (8.0): [PMID:34458739] [10.1039/D1MD00129A]

Source

Source(1):

• Scientific Literature