US9340517, 565::US9340517, 580

ID: ALA3983098

PubChem CID: 46897717

Max Phase: Preclinical

Molecular Formula: C34H43ClN4O2

Molecular Weight: 575.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@@H](CN1CC[C@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@H](CCN2CCCCC2)C1=O)c1ccccc1

Standard InChI:  InChI=1S/C34H43ClN4O2/c1-2-25(26-9-5-3-6-10-26)24-39-20-15-31(37-32(34(39)41)16-19-38-17-7-4-8-18-38)23-36-33(40)29-12-11-28-22-30(35)14-13-27(28)21-29/h3,5-6,9-14,21-22,25,31-32,37H,2,4,7-8,15-20,23-24H2,1H3,(H,36,40)/t25-,31+,32+/m0/s1

Standard InChI Key:  PLXBZRBLWZSFDH-JYJPFYCCSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3983098

   6-chloro-N-[[(3R,5R)-2-oxo-1-[(2R)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-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: 575.20

Molecular Weight (Monoisotopic): 574.3075

AlogP: 5.85

#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: 5.31

CX LogD: 3.67

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.32

Np Likeness Score: -0.57

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