US9340517, 435

ID: ALA3983112

PubChem CID: 127054239

Max Phase: Preclinical

Molecular Formula: C36H41ClN4O3

Molecular Weight: 613.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccc(Cl)cc1)NC[C@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@@H](CC(=O)N2CCCCC2)N1

Standard InChI:  InChI=1S/C36H41ClN4O3/c37-30-17-14-27(15-18-30)16-19-34(42)38-25-31-20-23-41(36(44)33(39-31)24-35(43)40-21-8-3-9-22-40)26-32(28-10-4-1-5-11-28)29-12-6-2-7-13-29/h1-2,4-7,10-19,31-33,39H,3,8-9,20-26H2,(H,38,42)/b19-16+/t31-,33-/m1/s1

Standard InChI Key:  TZSKJJAVKBXXPQ-SLCSACMPSA-N

Molfile:  

     RDKit          2D

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    0.7500   -1.5574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3717   -6.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
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  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 17 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 15 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  6
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 36  1  0
 32 42  1  0
 42 12  1  0
  5 43  1  0
 43 44  2  0
 44  2  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3983112

   ---

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: 613.20

Molecular Weight (Monoisotopic): 612.2867

AlogP: 5.26

#Rotatable Bonds: 10

Polar Surface Area: 81.75

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.63

CX LogP: 4.79

CX LogD: 4.72

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.31

Np Likeness Score: -0.41

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