ID: ALA1765205

Max Phase: Preclinical

Molecular Formula: C16H14N2O

Molecular Weight: 250.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1CCc2cc(-c3cccnc3)cc3c2N1CC3

Standard InChI:  InChI=1S/C16H14N2O/c19-15-4-3-11-8-14(13-2-1-6-17-10-13)9-12-5-7-18(15)16(11)12/h1-2,6,8-10H,3-5,7H2

Standard InChI Key:  ALGJKWNHKLTCIT-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: 250.30

Molecular Weight (Monoisotopic): 250.1106

AlogP: 2.58

#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: 4.73

CX LogP: 1.85

CX LogD: 1.85

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.78

Np Likeness Score: -1.11

References

1. Lucas S, Negri M, Heim R, Zimmer C, Hartmann RW..  (2011)  Fine-tuning the selectivity of aldosterone synthase inhibitors: structure-activity and structure-selectivity insights from studies of heteroaryl substituted 1,2,5,6-tetrahydropyrrolo[3,2,1-ij]quinolin-4-one derivatives.,  54  (7): [PMID:21384875] [10.1021/jm101470k]

2. Yin L, Hu Q, Hartmann RW..  (2013)  Tetrahydropyrroloquinolinone type dual inhibitors of aromatase/aldosterone synthase as a novel strategy for breast cancer patients with elevated cardiovascular risks.,  56  (2): [PMID:23281812] [10.1021/jm301408t]

3. 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