ID: ALA5173976

Max Phase: Preclinical

Molecular Formula: C21H23NO2

Molecular Weight: 321.42

Representations

Canonical SMILES:  CCC(C)COc1cccc(OCc2ccc3ccccc3n2)c1

Standard InChI:  InChI=1S/C21H23NO2/c1-3-16(2)14-23-19-8-6-9-20(13-19)24-15-18-12-11-17-7-4-5-10-21(17)22-18/h4-13,16H,3,14-15H2,1-2H3

Standard InChI Key:  LBVBVGWILMIBBX-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 321.42

Molecular Weight (Monoisotopic): 321.1729

AlogP: 5.24

#Rotatable Bonds: 7

Polar Surface Area: 31.35

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.17

CX LogP: 5.31

CX LogD: 5.31

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.60

Np Likeness Score: -0.63

References

1. Fiorillo B, Sepe V, Conflitti P, Roselli R, Biagioli M, Marchianò S, De Luca P, Baronissi G, Rapacciuolo P, Cassiano C, Catalanotti B, Zampella A, Limongelli V, Fiorucci S..  (2021)  Structural Basis for Developing Multitarget Compounds Acting on Cysteinyl Leukotriene Receptor 1 and G-Protein-Coupled Bile Acid Receptor 1.,  64  (22.0): [PMID:34767347] [10.1021/acs.jmedchem.1c01078]

Source

Source(1):

• Scientific Literature