US9062048, 40

ID: ALA3704059

PubChem CID: 68003506

Max Phase: Preclinical

Molecular Formula: C24H29F3N6O2

Molecular Weight: 490.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(N3CCCC3=O)CC2)C1

Standard InChI:  InChI=1S/C24H29F3N6O2/c25-24(26,27)15-3-8-20-19(10-15)23(30-14-29-20)28-11-21(34)31-16-12-32(13-16)17-4-6-18(7-5-17)33-9-1-2-22(33)35/h3,8,10,14,16-18H,1-2,4-7,9,11-13H2,(H,31,34)(H,28,29,30)

Standard InChI Key:  RDGFHBPSDVQZEM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    2.5984   -2.7004    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0631  -13.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6482  -14.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095  -13.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7858  -11.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3717  -15.4853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0196  -16.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101  -17.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6840  -17.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4044  -16.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5938  -16.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  5  6  2  0
  6  7  1  0
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 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 18  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 28  1  0
 32 33  2  0
 12 34  1  0
 34  8  1  0
 34 35  2  0
 35  5  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3704059

   N-(1-(4-(2-oxopyrrolidin-1-yl)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: 490.53

Molecular Weight (Monoisotopic): 490.2304

AlogP: 2.79

#Rotatable Bonds: 6

Polar Surface Area: 90.46

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.51

CX Basic pKa: 7.35

CX LogP: 1.75

CX LogD: 1.47

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.65

Np Likeness Score: -1.32

References

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

Source

Source(1):

• BindingDB Database