US9340517, 219

ID: ALA3983965

PubChem CID: 46896459

Max Phase: Preclinical

Molecular Formula: C33H40N4O2

Molecular Weight: 524.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(/C=C/C(=O)NC[C@@H]2CCN(CC(c3ccccc3)c3ccccc3)C(=O)[C@H](CCCN)N2)cc1

Standard InChI:  InChI=1S/C33H40N4O2/c1-25-14-16-26(17-15-25)18-19-32(38)35-23-29-20-22-37(33(39)31(36-29)13-8-21-34)24-30(27-9-4-2-5-10-27)28-11-6-3-7-12-28/h2-7,9-12,14-19,29-31,36H,8,13,20-24,34H2,1H3,(H,35,38)/b19-18+/t29-,31-/m0/s1

Standard InChI Key:  RNJAIHODMDSNFG-KKLGXJKSSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3983965

   (E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-methylphenyl)prop-2-enamide

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: 524.71

Molecular Weight (Monoisotopic): 524.3151

AlogP: 4.25

#Rotatable Bonds: 11

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: 4.27

CX LogD: 1.56

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.33

Np Likeness Score: -0.01

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