US8629158, 22

ID: ALA3694003

PubChem CID: 50901933

Max Phase: Preclinical

Molecular Formula: C24H22N4O2

Molecular Weight: 398.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1cc(OCc2ccccn2)ccn1-c1ccc2c3c([nH]c2c1)CC1CCC3N1

Standard InChI:  InChI=1S/C24H22N4O2/c29-23-13-18(30-14-16-3-1-2-9-25-16)8-10-28(23)17-5-6-19-21(12-17)27-22-11-15-4-7-20(26-15)24(19)22/h1-3,5-6,8-10,12-13,15,20,26-27H,4,7,11,14H2

Standard InChI Key:  SLXNKWWXFIZAFV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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  -12.4559   -1.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8324   -0.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990    1.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520    1.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4584    1.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985    1.9437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9254    0.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9156   -0.4401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 24 30  1  0
 30 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3694003

   1-(9,15-Diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-(pyridin-2-ylmethoxy)pyridin-2-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 398.47

Molecular Weight (Monoisotopic): 398.1743

AlogP: 3.64

#Rotatable Bonds: 4

Polar Surface Area: 71.94

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.15

CX LogP: 2.11

CX LogD: -0.51

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.55

Np Likeness Score: -0.69

References

1.  (2014)  Azabicycloalkane-indole and azabicycloalkane-pyrrolo-pyridine MCH-1 antagonists, methods of making, and use thereof, 

Source

Source(1):

• BindingDB Database