US9340517, 459

ID: ALA3986407

PubChem CID: 127054263

Max Phase: Preclinical

Molecular Formula: C30H33F3N4O2

Molecular Weight: 538.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCC[C@H]1N[C@@H](CNC(=O)c2ccc(C(F)(F)F)cc2)CCN(CC(c2ccccc2)c2ccccc2)C1=O

Standard InChI:  InChI=1S/C30H33F3N4O2/c31-30(32,33)24-13-11-23(12-14-24)28(38)35-19-25-16-18-37(29(39)27(36-25)15-17-34)20-26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,25-27,36H,15-20,34H2,(H,35,38)/t25-,27-/m1/s1

Standard InChI Key:  CBFIYCZMOUVLSR-XNMGPUDCSA-N

Molfile:  

     RDKit          2D

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  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
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 17 20  1  0
  6 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
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 25 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
 23 38  1  0
 38  4  1  0
 38 39  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3986407

   ---

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: 538.61

Molecular Weight (Monoisotopic): 538.2556

AlogP: 4.18

#Rotatable Bonds: 9

Polar Surface Area: 87.46

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.65

CX LogP: 3.61

CX LogD: 1.42

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.38

Np Likeness Score: -0.39

References

1.  (2016)  Methods of modulating the activity of the MC5 receptor and treatment of conditions related to this receptor, 

Source

Source(1):

• BindingDB Database