US9340517, 284

ID: ALA3984967

PubChem CID: 46896764

Max Phase: Preclinical

Molecular Formula: C34H40Cl2N4O2

Molecular Weight: 607.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCN2CCCCC2)N1)c1ccc(Cl)c(Cl)c1

Standard InChI:  InChI=1S/C34H40Cl2N4O2/c35-30-15-14-27(22-31(30)36)33(41)37-23-28-16-21-40(34(42)32(38-28)17-20-39-18-8-3-9-19-39)24-29(25-10-4-1-5-11-25)26-12-6-2-7-13-26/h1-2,4-7,10-15,22,28-29,32,38H,3,8-9,16-21,23-24H2,(H,37,41)/t28-,32-/m0/s1

Standard InChI Key:  LNVJJEVSOJBSKY-IUDBTDONSA-N

Molfile:  

     RDKit          2D

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 31 33  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3984967

   3,4-dichloro-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide

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: 607.63

Molecular Weight (Monoisotopic): 606.2528

AlogP: 5.99

#Rotatable Bonds: 10

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: 5.61

CX LogD: 3.98

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.30

Np Likeness Score: -0.67

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