US9340517, 500

ID: ALA3983736

PubChem CID: 127054300

Max Phase: Preclinical

Molecular Formula: C36H47ClN4O2

Molecular Weight: 603.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@H](CN1CC[C@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@@H](CC(C)(C)N2CCCCC2)C1=O)c1ccccc1

Standard InChI:  InChI=1S/C36H47ClN4O2/c1-4-26(27-11-7-5-8-12-27)25-40-20-17-32(39-33(35(40)43)23-36(2,3)41-18-9-6-10-19-41)24-38-34(42)30-14-13-29-22-31(37)16-15-28(29)21-30/h5,7-8,11-16,21-22,26,32-33,39H,4,6,9-10,17-20,23-25H2,1-3H3,(H,38,42)/t26-,32-,33+/m1/s1

Standard InChI Key:  UNIUHTXBGLCPAQ-DJBQJLJGSA-N

Molfile:  

     RDKit          2D

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    3.6375   -0.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4433   -7.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0032   -6.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5413   -5.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1816  -11.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8371  -12.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9964  -14.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4998  -13.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553  -12.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 16  1  0
 22 23  2  0
 23 13  1  0
  8 24  1  0
 24 25  1  0
 25 26  1  1
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 30  1  0
 25 36  1  0
 36  5  1  0
 36 37  2  0
  3 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3983736

   ---

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: 603.25

Molecular Weight (Monoisotopic): 602.3388

AlogP: 6.63

#Rotatable Bonds: 10

Polar Surface Area: 64.68

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.54

CX LogP: 6.00

CX LogD: 3.88

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.27

Np Likeness Score: -0.56

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