ID: ALA4080256

Max Phase: Preclinical

Molecular Formula: C16H14F3N3O

Molecular Weight: 321.30

Molecule Type: Small molecule

Representations

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-/m1/s1

Standard InChI Key:  QZDITHIIKPAORB-OAHLLOKOSA-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: 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: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

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