US9062048, 155

ID: ALA3659046

PubChem CID: 54769961

Max Phase: Preclinical

Molecular Formula: C24H32F3N5O2

Molecular Weight: 479.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C(O)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3nccc4ncc(C(F)(F)F)cc34)C2)CC1

Standard InChI:  InChI=1S/C24H32F3N5O2/c1-14(2)22(34)15-3-5-18(6-4-15)32-12-17(13-32)31-21(33)11-30-23-19-9-16(24(25,26)27)10-29-20(19)7-8-28-23/h7-10,14-15,17-18,22,34H,3-6,11-13H2,1-2H3,(H,28,30)(H,31,33)/t15-,18+,22?

Standard InChI Key:  LRTHXEJLGFGXPG-HQFBBTJKSA-N

Molfile:  

     RDKit          2D

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 28 31  1  0
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 31 33  1  0
 31 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3659046

   N-[1-[4-(1-hydroxy-2-methylpropyl)cyclohexyl]azetidin-3-yl]-2-[[3-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]acetamide

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: 479.55

Molecular Weight (Monoisotopic): 479.2508

AlogP: 3.44

#Rotatable Bonds: 7

Polar Surface Area: 90.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.53

CX Basic pKa: 7.54

CX LogP: 2.69

CX LogD: 2.32

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.56

Np Likeness Score: -1.08

References

1.  (2015)  Cyclohexyl-azetidinyl antagonists of CCR2, 

2.  (2015)  Cyclohexyl-azetidinyl antagonists of CCR2, 

Source

Source(1):

• BindingDB Database