(S)-1,1,1-trifluoro-2-(5-(3-methyl-1H-indazol-1-yl)pyridin-3-yl)propan-2-ol

ID: ALA4098297

Chembl Id: CHEMBL4098297

PubChem CID: 90252850

Max Phase: Preclinical

Molecular Formula: C16H14F3N3O

Molecular Weight: 321.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn(-c2cncc([C@](C)(O)C(F)(F)F)c2)c2ccccc12

Standard InChI:  InChI=1S/C16H14F3N3O/c1-10-13-5-3-4-6-14(13)22(21-10)12-7-11(8-20-9-12)15(2,23)16(17,18)19/h3-9,23H,1-2H3/t15-/m0/s1

Standard InChI Key:  QZDITHIIKPAORB-HNNXBMFYSA-N

Alternative Forms

1. Parent:

   

   ALA4098297

   (2S)-1,1,1-trifluoro-2-[5-(3-methylindazol-1-yl)pyridin-3-yl]propan-2-ol

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: 321.30

Molecular Weight (Monoisotopic): 321.1089

AlogP: 3.50

#Rotatable Bonds: 2

Polar Surface Area: 50.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.54

CX Basic pKa: 4.35

CX LogP: 2.52

CX LogD: 2.52

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.79

Np Likeness Score: -1.04

References

1. Hoyt SB, Taylor J, London C, Ali A, Ujjainwalla F, Tata J, Struthers M, Cully D, Wisniewski T, Ren N, Bopp C, Sok A, Verras A, McMasters D, Chen Q, Tung E, Tang W, Salituro G, Clemas J, Zhou G, MacNeil D, Duffy R, Xiong Y..  (2017)  Discovery of indazole aldosterone synthase (CYP11B2) inhibitors as potential treatments for hypertension.,  27  (11): [PMID:28416132] [10.1016/j.bmcl.2017.04.021]

Source

Source(1):

• Scientific Literature