US9340517, 221

ID: ALA3985127

PubChem CID: 46896461

Max Phase: Preclinical

Molecular Formula: C34H37FN4O2

Molecular Weight: 552.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCCC[C@@H]1N[C@H](CNC(=O)c2ccc3cc(F)ccc3c2)CCN(CC(c2ccccc2)c2ccccc2)C1=O

Standard InChI:  InChI=1S/C34H37FN4O2/c35-29-16-15-26-20-28(14-13-27(26)21-29)33(40)37-22-30-17-19-39(34(41)32(38-30)12-7-18-36)23-31(24-8-3-1-4-9-24)25-10-5-2-6-11-25/h1-6,8-11,13-16,20-21,30-32,38H,7,12,17-19,22-23,36H2,(H,37,40)/t30-,32-/m0/s1

Standard InChI Key:  SBIOEJXYDUVYQR-CDZUIXILSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3985127

   N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-fluoronaphthalene-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: 552.69

Molecular Weight (Monoisotopic): 552.2901

AlogP: 4.84

#Rotatable Bonds: 10

Polar Surface Area: 87.46

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.90

CX LogP: 4.39

CX LogD: 1.67

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.26

Np Likeness Score: -0.37

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