ID: ALA2172347

Max Phase: Preclinical

Molecular Formula: C18H20ClNO2

Molecular Weight: 317.82

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2c(cc1O)CCN(CCc1ccc(Cl)cc1)C2

Standard InChI:  InChI=1S/C18H20ClNO2/c1-22-18-11-15-12-20(9-7-14(15)10-17(18)21)8-6-13-2-4-16(19)5-3-13/h2-5,10-11,21H,6-9,12H2,1H3

Standard InChI Key:  NSADJCFDAIMHMX-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: 317.82

Molecular Weight (Monoisotopic): 317.1183

AlogP: 3.66

#Rotatable Bonds: 4

Polar Surface Area: 32.70

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.99

CX Basic pKa: 8.31

CX LogP: 3.98

CX LogD: 3.14

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.93

Np Likeness Score: -0.41

References

1. Horling A, Müller C, Barthel R, Bracher F, Imming P..  (2012)  A new class of selective and potent 7-dehydrocholesterol reductase inhibitors.,  55  (17): [PMID:22882119] [10.1021/jm3006096]

Source

Source(1):

• Scientific Literature