US9340517, 403

ID: ALA3986734

PubChem CID: 127054208

Max Phase: Preclinical

Molecular Formula: C29H44Cl2N4O2

Molecular Weight: 551.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1CC(C)CC(CN2CC[C@H](CNC(=O)c3ccc(Cl)c(Cl)c3)N[C@H](CCN3CCCCC3)C2=O)C1

Standard InChI:  InChI=1S/C29H44Cl2N4O2/c1-20-14-21(2)16-22(15-20)19-35-13-8-24(18-32-28(36)23-6-7-25(30)26(31)17-23)33-27(29(35)37)9-12-34-10-4-3-5-11-34/h6-7,17,20-22,24,27,33H,3-5,8-16,18-19H2,1-2H3,(H,32,36)/t20?,21?,22?,24-,27-/m1/s1

Standard InChI Key:  JHFWVCSWKAZHNG-VJUIYUFSSA-N

Molfile:  

     RDKit          2D

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  7 37  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3986734

   ---

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: 551.60

Molecular Weight (Monoisotopic): 550.2841

AlogP: 5.23

#Rotatable Bonds: 8

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: 9.03

CX LogP: 4.79

CX LogD: 3.15

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.46

Np Likeness Score: -0.68

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