US9340517, 350

ID: ALA3985356

PubChem CID: 127054175

Max Phase: Preclinical

Molecular Formula: C30H44N4O2

Molecular Weight: 492.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(CC)CN1CC[C@H](CNC(=O)c2ccc3ccccc3c2)N[C@H](CCN2CCCCC2)C1=O

Standard InChI:  InChI=1S/C30H44N4O2/c1-3-23(4-2)22-34-19-14-27(32-28(30(34)36)15-18-33-16-8-5-9-17-33)21-31-29(35)26-13-12-24-10-6-7-11-25(24)20-26/h6-7,10-13,20,23,27-28,32H,3-5,8-9,14-19,21-22H2,1-2H3,(H,31,35)/t27-,28-/m1/s1

Standard InChI Key:  DTOOUBDUVXWTKR-VSGBNLITSA-N

Molfile:  

     RDKit          2D

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    0.9732  -10.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  3  4  1  0
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 26 27  1  6
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 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
 26 35  1  0
 35  7  1  0
 35 36  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3985356

   ---

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: 492.71

Molecular Weight (Monoisotopic): 492.3464

AlogP: 4.44

#Rotatable Bonds: 10

Polar Surface Area: 64.68

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.03

CX LogP: 4.01

CX LogD: 2.38

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.51

Np Likeness Score: -0.40

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