ID: ALA3287188

Max Phase: Preclinical

Molecular Formula: C16H16N2O

Molecular Weight: 252.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N1CCc2cc(-c3cnccc3C)ccc21

Standard InChI:  InChI=1S/C16H16N2O/c1-11-5-7-17-10-15(11)13-3-4-16-14(9-13)6-8-18(16)12(2)19/h3-5,7,9-10H,6,8H2,1-2H3

Standard InChI Key:  AUUYAKJPRWOIHV-UHFFFAOYSA-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: 252.32

Molecular Weight (Monoisotopic): 252.1263

AlogP: 2.97

#Rotatable Bonds: 1

Polar Surface Area: 33.20

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.55

CX LogP: 2.06

CX LogD: 2.05

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.78

Np Likeness Score: -1.00

References

1. Yin L, Hu Q, Emmerich J, Lo MM, Metzger E, Ali A, Hartmann RW..  (2014)  Novel pyridyl- or isoquinolinyl-substituted indolines and indoles as potent and selective aldosterone synthase inhibitors.,  57  (12): [PMID:24899257] [10.1021/jm500140c]

Source

Source(1):

• Scientific Literature