2-(cyclopropylmethyl)-N-(2-fluorobenzyl)-3-oxo-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

ID: ALA4443735

PubChem CID: 134474664

Max Phase: Preclinical

Molecular Formula: C21H21FN2O2

Molecular Weight: 352.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCc1ccccc1F)C1c2ccccc2CC(=O)N1CC1CC1

Standard InChI:  InChI=1S/C21H21FN2O2/c22-18-8-4-2-6-16(18)12-23-21(26)20-17-7-3-1-5-15(17)11-19(25)24(20)13-14-9-10-14/h1-8,14,20H,9-13H2,(H,23,26)

Standard InChI Key:  NZYITNACBRISGU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   18.9756  -12.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9744  -13.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6825  -14.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3921  -13.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3893  -12.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6807  -12.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6783  -11.6178    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.0955  -12.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0924  -11.6119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7986  -11.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7955  -10.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5078  -11.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7937   -8.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0857   -9.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0852   -9.9852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3799  -10.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6698   -9.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2573   -9.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8530  -10.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3779   -8.7571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5011   -9.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4991   -9.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2008  -10.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9050   -9.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9030   -9.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2008   -8.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 22  1  0
 11 15  1  0
 21 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 17  1  0
 19 18  1  0
 17 19  1  0
 14 20  2  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4443735

   ---

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: 352.41

Molecular Weight (Monoisotopic): 352.1587

AlogP: 2.98

#Rotatable Bonds: 5

Polar Surface Area: 49.41

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.71

CX Basic pKa: ┄

CX LogP: 2.76

CX LogD: 2.76

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.90

Np Likeness Score: -1.06

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