(S)-3-(cyclopropylmethylamino)-1-(3,4-dihydrobenzo[b][1,4]oxazepin-5(2H)-yl)-3-phenylpropan-1-one

ID: ALA4456545

PubChem CID: 145422113

Max Phase: Preclinical

Molecular Formula: C22H26N2O2

Molecular Weight: 350.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(C[C@H](NCC1CC1)c1ccccc1)N1CCCOc2ccccc21

Standard InChI:  InChI=1S/C22H26N2O2/c25-22(24-13-6-14-26-21-10-5-4-9-20(21)24)15-19(23-16-17-11-12-17)18-7-2-1-3-8-18/h1-5,7-10,17,19,23H,6,11-16H2/t19-/m0/s1

Standard InChI Key:  FRJSFWUQFAITAN-IBGZPJMESA-N

Molfile:  

 
     RDKit          2D

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   10.9470  -12.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6550  -13.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3647  -12.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3619  -11.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6532  -11.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0680  -11.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7773  -11.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0649  -10.5594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3557  -10.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3526   -9.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7559   -8.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9387   -8.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4834  -11.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1927  -11.7772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4803  -10.5541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8610  -11.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6451  -11.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9506  -12.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5443  -13.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364  -13.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1340  -12.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3557  -12.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1785  -13.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7858  -14.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5618  -13.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  5  6  2  0
  6  1  1  0
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  7  8  1  0
  7  9  1  1
  9 10  1  0
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 12 11  1  0
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 11 13  1  0
  8 14  1  0
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 14 16  2  0
 15 17  1  0
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 15 22  1  0
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 21 20  1  0
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 22 23  1  0
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 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4456545

   ---

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: 350.46

Molecular Weight (Monoisotopic): 350.1994

AlogP: 3.93

#Rotatable Bonds: 6

Polar Surface Area: 41.57

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.09

CX LogP: 3.12

CX LogD: 1.43

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.86

Np Likeness Score: -0.87

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