ID: ALA3220411

Max Phase: Preclinical

Molecular Formula: C19H21NO2

Molecular Weight: 295.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)c1ccc(C2=CC(C)(C)Oc3cc(O)ccc32)cc1

Standard InChI:  InChI=1S/C19H21NO2/c1-19(2)12-17(13-5-7-14(8-6-13)20(3)4)16-10-9-15(21)11-18(16)22-19/h5-12,21H,1-4H3

Standard InChI Key:  SDJPZPLYMLWYKT-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: 295.38

Molecular Weight (Monoisotopic): 295.1572

AlogP: 4.06

#Rotatable Bonds: 2

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: 9.44

CX Basic pKa: 4.53

CX LogP: 4.11

CX LogD: 4.11

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.91

Np Likeness Score: 0.75

References

1. Oh S, Cho SW, Yang J, Sun HJ, Chung YS, Shin CS, Park SB.  (2011)  Discovery of a novel benzopyranyl compound as a potent in vitro and in vivo osteogenic agent,  2  (1): [10.1039/C0MD00149J]

Source

Source(1):

• Scientific Literature