US8629158, 9

ID: ALA3693995

PubChem CID: 58092218

Max Phase: Preclinical

Molecular Formula: C24H21FN4O2

Molecular Weight: 416.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1cc(OCc2ccc(F)cn2)ccn1-c1ccc2c3c([nH]c2c1)CC1CCC3N1

Standard InChI:  InChI=1S/C24H21FN4O2/c25-14-1-2-16(26-12-14)13-31-18-7-8-29(23(30)11-18)17-4-5-19-21(10-17)28-22-9-15-3-6-20(27-15)24(19)22/h1-2,4-5,7-8,10-12,15,20,27-28H,3,6,9,13H2

Standard InChI Key:  QBZDRCQBGMITBW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    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
  -13.2003   -0.4426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3693995

   1-(9,15-Diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-[(5-fluoropyridin-2-yl)methoxy]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: 416.46

Molecular Weight (Monoisotopic): 416.1649

AlogP: 3.78

#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: 2.26

CX LogD: -0.37

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.53

Np Likeness Score: -0.64

References

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

Source

Source(1):

• BindingDB Database