(3,4-dihydroisoquinolin-2(1H)-yl)(4-(3-methoxyphenyl)-1-(4-(trifluoromethyl)phenyl)-1H-pyrazol-3-yl)methanone

ID: ALA4533992

PubChem CID: 155546719

Max Phase: Preclinical

Molecular Formula: C27H22F3N3O2

Molecular Weight: 477.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(-c2cn(-c3ccc(C(F)(F)F)cc3)nc2C(=O)N2CCc3ccccc3C2)c1

Standard InChI:  InChI=1S/C27H22F3N3O2/c1-35-23-8-4-7-19(15-23)24-17-33(22-11-9-21(10-12-22)27(28,29)30)31-25(24)26(34)32-14-13-18-5-2-3-6-20(18)16-32/h2-12,15,17H,13-14,16H2,1H3

Standard InChI Key:  SPUHLVDVICQIII-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4533992

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 477.49

Molecular Weight (Monoisotopic): 477.1664

AlogP: 5.77

#Rotatable Bonds: 4

Polar Surface Area: 47.36

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.87

CX LogD: 5.87

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: -1.53

References

1. Zhao C, Huang D, Li R, Xu Y, Su S, Gu Q, Xu J..  (2019)  Identifying Novel Anti-Osteoporosis Leads with a Chemotype-Assembly Approach.,  62  (12): [PMID:31125222] [10.1021/acs.jmedchem.9b00517]

Source

Source(1):

• Scientific Literature