US9340517, 493

ID: ALA3985611

PubChem CID: 46897442

Max Phase: Preclinical

Molecular Formula: C31H39ClN4O2

Molecular Weight: 535.13

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C31H39ClN4O2/c1-4-21(22-8-6-5-7-9-22)20-36-15-14-27(35-28(30(36)38)18-31(2,3)33)19-34-29(37)25-11-10-24-17-26(32)13-12-23(24)16-25/h5-13,16-17,21,27-28,35H,4,14-15,18-20,33H2,1-3H3,(H,34,37)/t21-,27-,28-/m1/s1

Standard InChI Key:  JCQMVGHNRJRBCG-KPGYKUMBSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3985611

   N-[[(3R,5R)-3-(2-amino-2-methylpropyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-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: 535.13

Molecular Weight (Monoisotopic): 534.2762

AlogP: 5.10

#Rotatable Bonds: 9

Polar Surface Area: 87.46

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 10.11

CX LogP: 4.34

CX LogD: 1.78

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.36

Np Likeness Score: -0.35

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