US9340517, 71

ID: ALA3985613

PubChem CID: 57853990

Max Phase: Preclinical

Molecular Formula: C35H40N4O2

Molecular Weight: 548.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNCCC[C@@H]1N[C@H](CNC(=O)c2ccc3ccccc3c2)CCN(CC(c2ccccc2)c2ccccc2)C1=O

Standard InChI:  InChI=1S/C35H40N4O2/c1-36-21-10-17-33-35(41)39(25-32(27-12-4-2-5-13-27)28-14-6-3-7-15-28)22-20-31(38-33)24-37-34(40)30-19-18-26-11-8-9-16-29(26)23-30/h2-9,11-16,18-19,23,31-33,36,38H,10,17,20-22,24-25H2,1H3,(H,37,40)/t31-,33-/m0/s1

Standard InChI Key:  FMQCPFGNUAWQSN-WEZIJMHWSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3985613

   N-[[(3S,5S)-1-(2,2-diphenylethyl)-3-[3-(methylamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide

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: 548.73

Molecular Weight (Monoisotopic): 548.3151

AlogP: 4.96

#Rotatable Bonds: 11

Polar Surface Area: 73.47

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.24

CX LogP: 4.68

CX LogD: 1.66

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.23

Np Likeness Score: -0.13

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