ID: ALA3287181

Max Phase: Preclinical

Molecular Formula: C21H20N2O

Molecular Weight: 316.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C(=O)N1CCc2cc(-c3cncc4ccccc34)ccc21

Standard InChI:  InChI=1S/C21H20N2O/c1-14(2)21(24)23-10-9-16-11-15(7-8-20(16)23)19-13-22-12-17-5-3-4-6-18(17)19/h3-8,11-14H,9-10H2,1-2H3

Standard InChI Key:  OJJHVWKBYLNWAS-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: 316.40

Molecular Weight (Monoisotopic): 316.1576

AlogP: 4.45

#Rotatable Bonds: 2

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: 4.92

CX LogP: 3.78

CX LogD: 3.78

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.70

Np Likeness Score: -0.96

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