N-ethyl-4-(4-(3-methoxypyridin-2-yl)piperidin-1-yl)azepane-1-carboxamide

ID: ALA4474926

PubChem CID: 155537519

Max Phase: Preclinical

Molecular Formula: C20H32N4O2

Molecular Weight: 360.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCNC(=O)N1CCCC(N2CCC(c3ncccc3OC)CC2)CC1

Standard InChI:  InChI=1S/C20H32N4O2/c1-3-21-20(25)24-12-5-6-17(10-15-24)23-13-8-16(9-14-23)19-18(26-2)7-4-11-22-19/h4,7,11,16-17H,3,5-6,8-10,12-15H2,1-2H3,(H,21,25)

Standard InChI Key:  KZOVGRHHJQWGNJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   28.2426   -5.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0580   -5.0708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.4649   -4.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0575   -3.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2390   -3.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8358   -4.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2832   -4.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6904   -5.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5040   -5.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9166   -4.3667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.5094   -3.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6896   -3.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4650   -2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2822   -2.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7338   -4.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0940   -3.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8929   -3.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0906   -5.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5318   -3.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8883   -5.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5275   -4.7833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.2630   -5.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3223   -5.9545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.9391   -4.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.0578   -6.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1171   -7.1257    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
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  3  7  1  0
  4 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  1  0
 25 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4474926

   ---

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: 360.50

Molecular Weight (Monoisotopic): 360.2525

AlogP: 2.85

#Rotatable Bonds: 4

Polar Surface Area: 57.70

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.14

CX LogP: 1.23

CX LogD: -0.51

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.90

Np Likeness Score: -1.34

References

1. Yang Q, Lachapelle EA, Kablaoui NM, Webb D, Popiolek M, Grimwood S, Kozak R, O'Connor RE, Lazzaro JT, Butler CR, Zhang L..  (2019)  Discovery of Selective M4 Muscarinic Acetylcholine Receptor Agonists with Novel Carbamate Isosteres.,  10  (6): [PMID:31223452] [10.1021/acsmedchemlett.9b00106]

Source

Source(1):

• Scientific Literature