2-(benzhydrylamino)-1-(3,4-dihydroquinolin-1(2H)-yl)ethanone

ID: ALA4575681

PubChem CID: 8595992

Max Phase: Preclinical

Molecular Formula: C24H24N2O

Molecular Weight: 356.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CNC(c1ccccc1)c1ccccc1)N1CCCc2ccccc21

Standard InChI:  InChI=1S/C24H24N2O/c27-23(26-17-9-15-19-10-7-8-16-22(19)26)18-25-24(20-11-3-1-4-12-20)21-13-5-2-6-14-21/h1-8,10-14,16,24-25H,9,15,17-18H2

Standard InChI Key:  KHQZZUIMFGYJMJ-UHFFFAOYSA-N

Molfile:  

 
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   38.8060   -3.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   40.2191   -5.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5177   -5.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8161   -5.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   39.5209   -6.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2195   -6.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4575681

   2-(benzhydrylamino)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

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: 356.47

Molecular Weight (Monoisotopic): 356.1889

AlogP: 4.35

#Rotatable Bonds: 5

Polar Surface Area: 32.34

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.42

CX LogP: 4.58

CX LogD: 4.27

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.74

Np Likeness Score: -1.12

References

1. Vázquez-Villa H, Trabanco AA..  (2019)  Progress toward allosteric ligands of metabotropic glutamate 7 (mGlu7) receptor: 2008-present.,  10  (2): [PMID:30881607] [10.1039/C8MD00524A]

Source

Source(1):

• Scientific Literature