US9062048, 23

ID: ALA3704042

PubChem CID: 54770603

Max Phase: Preclinical

Molecular Formula: C24H33F3N6O2

Molecular Weight: 494.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CC(O)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1

Standard InChI:  InChI=1S/C24H33F3N6O2/c1-32(2)13-21(34)15-3-6-18(7-4-15)33-11-17(12-33)31-22(35)10-28-23-19-9-16(24(25,26)27)5-8-20(19)29-14-30-23/h5,8-9,14-15,17-18,21,34H,3-4,6-7,10-13H2,1-2H3,(H,31,35)(H,28,29,30)/t15-,18+,21?

Standard InChI Key:  MRSUJOKVBKKXAD-HMVYKDSGSA-N

Molfile:  

     RDKit          2D

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    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 29  2  0
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 29 32  1  0
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 32 34  1  0
 32 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3704042

   N-[1-[4-[2-(dimethylamino)-1-hydroxyethyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-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: 494.56

Molecular Weight (Monoisotopic): 494.2617

AlogP: 2.34

#Rotatable Bonds: 8

Polar Surface Area: 93.62

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.54

CX Basic pKa: 9.20

CX LogP: 1.98

CX LogD: -0.20

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.52

Np Likeness Score: -1.28

References

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

Source

Source(1):

• BindingDB Database