US9340517, 242

ID: ALA3984103

PubChem CID: 57854076

Max Phase: Preclinical

Molecular Formula: C33H37N5O2S

Molecular Weight: 567.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCCC[C@@H]1N[C@H](CNC(=O)c2csc(-c3ccccc3)n2)CCN(CC(c2ccccc2)c2ccccc2)C1=O

Standard InChI:  InChI=1S/C33H37N5O2S/c34-19-10-17-29-33(40)38(22-28(24-11-4-1-5-12-24)25-13-6-2-7-14-25)20-18-27(36-29)21-35-31(39)30-23-41-32(37-30)26-15-8-3-9-16-26/h1-9,11-16,23,27-29,36H,10,17-22,34H2,(H,35,39)/t27-,29-/m0/s1

Standard InChI Key:  WZRHDCPARKBLRT-YTMVLYRLSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3984103

   N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-2-phenyl-1,3-thiazole-4-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: 567.76

Molecular Weight (Monoisotopic): 567.2668

AlogP: 4.67

#Rotatable Bonds: 11

Polar Surface Area: 100.35

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.90

CX LogP: 4.32

CX LogD: 1.61

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.24

Np Likeness Score: -0.53

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