US9340517, 356

ID: ALA3983150

PubChem CID: 127054176

Max Phase: Preclinical

Molecular Formula: C38H44N4O2

Molecular Weight: 588.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCC[C@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@@H](CCN2CCCC2)N1)c1ccc2ccccc2c1

Standard InChI:  InChI=1S/C38H44N4O2/c43-37(33-18-17-29-11-7-8-16-32(29)27-33)39-22-19-34-20-26-42(38(44)36(40-34)21-25-41-23-9-10-24-41)28-35(30-12-3-1-4-13-30)31-14-5-2-6-15-31/h1-8,11-18,27,34-36,40H,9-10,19-26,28H2,(H,39,43)/t34-,36+/m0/s1

Standard InChI Key:  FJJQFRFHGDPGKD-PUDHBBIYSA-N

Molfile:  

     RDKit          2D

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   -2.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  2  3  1  0
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  6  5  1  6
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 12 13  2  0
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 11 18  1  0
 18 19  2  0
 19 20  1  0
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 21 22  1  0
 22 23  2  0
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  9 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  6
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
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 26 34  1  0
 34  6  1  0
  2 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
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 42 43  1  0
 43 38  1  0
 43 44  2  0
 44 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3983150

   ---

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: 588.80

Molecular Weight (Monoisotopic): 588.3464

AlogP: 5.84

#Rotatable Bonds: 11

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: 9.16

CX LogP: 5.01

CX LogD: 3.22

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.23

Np Likeness Score: -0.43

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