US9340517, 231

ID: ALA3984576

PubChem CID: 46896569

Max Phase: Preclinical

Molecular Formula: C38H47FN4O2

Molecular Weight: 610.82

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccc(F)cc1)NC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCCNC2CCCCC2)N1

Standard InChI:  InChI=1S/C38H47FN4O2/c39-32-21-18-29(19-22-32)20-23-37(44)41-27-34-24-26-43(28-35(30-11-4-1-5-12-30)31-13-6-2-7-14-31)38(45)36(42-34)17-10-25-40-33-15-8-3-9-16-33/h1-2,4-7,11-14,18-23,33-36,40,42H,3,8-10,15-17,24-28H2,(H,41,44)/b23-20+/t34-,36-/m0/s1

Standard InChI Key:  LNDVFZQEVZYSGF-CIQLSFSJSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3984576

   (E)-N-[[(3S,5S)-3-[3-(cyclohexylamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)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: 610.82

Molecular Weight (Monoisotopic): 610.3683

AlogP: 6.05

#Rotatable Bonds: 13

Polar Surface Area: 73.47

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 10.63

CX LogP: 6.13

CX LogD: 2.88

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.16

Np Likeness Score: -0.24

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