US9340517, 115::US9340517, 138

ID: ALA3986205

PubChem CID: 44206473

Max Phase: Preclinical

Molecular Formula: C31H38N6O2

Molecular Weight: 526.69

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C31H38N6O2/c32-31(33)34-19-10-17-28-30(39)37(20-18-26(36-28)21-35-29(38)25-15-8-3-9-16-25)22-27(23-11-4-1-5-12-23)24-13-6-2-7-14-24/h1-9,11-16,26-28,36H,10,17-22H2,(H,35,38)(H4,32,33,34)/t26-,28-/m0/s1

Standard InChI Key:  WBKKFYBGSRVUDI-XCZPVHLTSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3986205

   N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-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: 526.69

Molecular Weight (Monoisotopic): 526.3056

AlogP: 3.07

#Rotatable Bonds: 11

Polar Surface Area: 123.34

Molecular Species: BASE

HBA: 4

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 12.01

CX LogP: 2.92

CX LogD: 0.21

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.15

Np Likeness Score: -0.06

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