(R)-N-(3-(1-hydroxy-2-(2-(3-methyl-1H-indazol-6-yloxy)ethylamino)ethyl)phenyl)cyclobutanesulfonamide

ID: ALA4067502

Chembl Id: CHEMBL4067502

Cas Number: 1283125-73-4

PubChem CID: 51349173

Max Phase: Preclinical

Molecular Formula: C22H28N4O4S

Molecular Weight: 444.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(=O)(=O)C4CCC4)c3)ccc12

Standard InChI:  InChI=1S/C22H28N4O4S/c1-15-20-9-8-18(13-21(20)25-24-15)30-11-10-23-14-22(27)16-4-2-5-17(12-16)26-31(28,29)19-6-3-7-19/h2,4-5,8-9,12-13,19,22-23,26-27H,3,6-7,10-11,14H2,1H3,(H,24,25)/t22-/m0/s1

Standard InChI Key:  QCXSPIQLVJHNHV-QFIPXVFZSA-N

Alternative Forms

1. Parent:

   

   ALA4067502

   N-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]cyclobutanesulfonamide

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

Calculated Properties

Molecular Weight: 444.56

Molecular Weight (Monoisotopic): 444.1831

AlogP: 2.87

#Rotatable Bonds: 10

Polar Surface Area: 116.34

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.01

CX Basic pKa: 8.94

CX LogP: 1.26

CX LogD: 0.01

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.36

Np Likeness Score: -1.23

References

1. Wada Y, Nakano S, Morimoto A, Kasahara KI, Hayashi T, Takada Y, Suzuki H, Niwa-Sakai M, Ohashi S, Mori M, Hirokawa T, Shuto S..  (2017)  Discovery of Novel Indazole Derivatives as Orally Available β3-Adrenergic Receptor Agonists Lacking Off-Target-Based Cardiovascular Side Effects.,  60  (8): [PMID:28355078] [10.1021/acs.jmedchem.6b01197]

Source

Source(1):

• Scientific Literature