US9062048, 25

ID: ALA3704044

PubChem CID: 88547528

Max Phase: Preclinical

Molecular Formula: C25H30F6N4O2

Molecular Weight: 532.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(O)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3cc(C(F)(F)F)nc4ccc(C(F)(F)F)cc34)C2)CC1

Standard InChI:  InChI=1S/C25H30F6N4O2/c1-2-21(36)14-3-6-17(7-4-14)35-12-16(13-35)33-23(37)11-32-20-10-22(25(29,30)31)34-19-8-5-15(9-18(19)20)24(26,27)28/h5,8-10,14,16-17,21,36H,2-4,6-7,11-13H2,1H3,(H,32,34)(H,33,37)/t14-,17+,21?

Standard InChI Key:  VMTATKAQQMKZGY-ROTXOPPQSA-N

Molfile:  

     RDKit          2D

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   -1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 32  1  0
 30 33  1  0
 22 34  1  0
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 34 36  1  0
 34 37  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3704044

   2-[[2,6-bis(trifluoromethyl)quinolin-4-yl]amino]-N-[1-[4-(1-hydroxypropyl)cyclohexyl]azetidin-3-yl]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: 532.53

Molecular Weight (Monoisotopic): 532.2273

AlogP: 4.81

#Rotatable Bonds: 7

Polar Surface Area: 77.49

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.50

CX Basic pKa: 7.54

CX LogP: 4.21

CX LogD: 3.84

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.45

Np Likeness Score: -1.05

References

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

Source

Source(1):

• BindingDB Database