N-(3-methoxyphenyl)-N-methyl-7-(pyridin-4-yl)-2,3-dihydrobenzo[f][1,4]oxazepine-4(5H)-carboxamide

ID: ALA4786908

PubChem CID: 162667349

Max Phase: Preclinical

Molecular Formula: C23H23N3O3

Molecular Weight: 389.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(N(C)C(=O)N2CCOc3ccc(-c4ccncc4)cc3C2)c1

Standard InChI:  InChI=1S/C23H23N3O3/c1-25(20-4-3-5-21(15-20)28-2)23(27)26-12-13-29-22-7-6-18(14-19(22)16-26)17-8-10-24-11-9-17/h3-11,14-15H,12-13,16H2,1-2H3

Standard InChI Key:  YKSNUQNFEPMXPI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   28.2442  -22.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2431  -23.6113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   32.4353  -22.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.2383  -22.7039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   33.4642  -24.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   34.7845  -24.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3001  -25.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1077  -25.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3972  -24.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8797  -23.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2034  -24.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.7220  -24.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8517  -22.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  1  0
 20 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4786908

   ---

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: 389.46

Molecular Weight (Monoisotopic): 389.1739

AlogP: 4.21

#Rotatable Bonds: 3

Polar Surface Area: 54.90

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.16

CX LogP: 2.86

CX LogD: 2.85

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.67

Np Likeness Score: -1.31

References

1. Wilson JE,Kurukulasuriya R,Sinz C,Lombardo M,Bender K,Parker D,Sherer EC,Costa M,Dingley K,Li X,Mitelman S,Tong S,Bugianesi R,Ehrhardt A,Priest B,Ratliff K,Ujjainwalla F,Nargund R,Hagmann WK,Edmondson S.  (2016)  Discovery and development of benzo-[1,2,4]-triazolo-[1,4]-oxazepine GPR142 agonists for the treatment of diabetes.,  26  (12.0): [PMID:27240550] [10.1016/j.bmcl.2016.04.018]

Source

Source(1):

• Scientific Literature