ID: ALA4635931

Max Phase: Preclinical

Molecular Formula: C14H11N3O

Molecular Weight: 237.26

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C(=O)c1ccc(C#N)cc1)c1cccnc1

Standard InChI:  InChI=1S/C14H11N3O/c1-17(13-3-2-8-16-10-13)14(18)12-6-4-11(9-15)5-7-12/h2-8,10H,1H3

Standard InChI Key:  LDVPVOPWFSVTAC-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 237.26

Molecular Weight (Monoisotopic): 237.0902

AlogP: 2.23

#Rotatable Bonds: 2

Polar Surface Area: 56.99

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.33

CX LogP: 1.57

CX LogD: 1.57

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.80

Np Likeness Score: -2.09

References

1. Liu Y, Wu J, Zhou M, Chen W, Li D, Wang Z, Hornsperger B, Aebi JD, Märki HP, Kuhn B, Wang L, Kuglstatter A, Benz J, Müller S, Hochstrasser R, Ottaviani G, Xin J, Kirchner S, Mohr S, Verry P, Riboulet W, Shen HC, Mayweg AV, Amrein K, Tan X..  (2020)  Discovery of 3-Pyridyl Isoindolin-1-one Derivatives as Potent, Selective, and Orally Active Aldosterone Synthase (CYP11B2) Inhibitors.,  63  (13): [PMID:32530624] [10.1021/acs.jmedchem.0c00233]

Source

Source(1):

• Scientific Literature