US8629158, 28

ID: ALA3694007

PubChem CID: 50901935

Max Phase: Preclinical

Molecular Formula: C29H31N3O2

Molecular Weight: 453.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)N1C2CCC1c1c(n(C)c3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc13)C2

Standard InChI:  InChI=1S/C29H31N3O2/c1-19(2)32-22-10-12-25(32)29-24-11-9-21(15-26(24)30(3)27(29)16-22)31-14-13-23(17-28(31)33)34-18-20-7-5-4-6-8-20/h4-9,11,13-15,17,19,22,25H,10,12,16,18H2,1-3H3

Standard InChI Key:  UGRSCNWFQVTSSU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    4.1151   -1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2192   -0.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156   -0.4401    0.0000 N   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
    3.8324   -0.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4584    1.3203    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
   -0.8985    1.9437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1402    3.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4474    0.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4399    0.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9398    0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6999   -0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9601   -1.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4601   -1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8683   -2.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2007   -0.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9594   -1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4602   -1.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2204   -3.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7203   -3.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4602   -1.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7001   -0.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2002   -0.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  5  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  9  1  0
 19 14  1  0
 16 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 20  1  0
 25 26  2  0
 23 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3694007

   1-(9-Methyl-15-propan-2-yl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-phenylmethoxypyridin-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: 453.59

Molecular Weight (Monoisotopic): 453.2416

AlogP: 5.38

#Rotatable Bonds: 5

Polar Surface Area: 39.40

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.32

CX LogP: 4.63

CX LogD: 3.66

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: -0.46

References

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

Source

Source(1):

• BindingDB Database