US9062048, 38

ID: ALA3704057

PubChem CID: 54771065

Max Phase: Preclinical

Molecular Formula: C25H32F3N5O2

Molecular Weight: 491.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](C3CCOCC3)CC2)C1

Standard InChI:  InChI=1S/C25H32F3N5O2/c26-25(27,28)18-3-6-22-21(11-18)24(31-15-30-22)29-12-23(34)32-19-13-33(14-19)20-4-1-16(2-5-20)17-7-9-35-10-8-17/h3,6,11,15-17,19-20H,1-2,4-5,7-10,12-14H2,(H,32,34)(H,29,30,31)/t16-,20+

Standard InChI Key:  AFQOBRBWVJSVLG-MOBUCQHHSA-N

Molfile:  

     RDKit          2D

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   -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
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   -3.8238  -18.4349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 20 21  1  0
 21 18  1  0
 22 20  1  1
 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  1
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 12 34  1  0
 34  8  1  0
 34 35  2  0
 35  5  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3704057

   N-[1-[4-(oxan-4-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: 491.56

Molecular Weight (Monoisotopic): 491.2508

AlogP: 3.85

#Rotatable Bonds: 6

Polar Surface Area: 79.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.63

CX Basic pKa: 7.65

CX LogP: 3.17

CX LogD: 2.72

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.64

Np Likeness Score: -1.18

References

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

Source

Source(1):

• BindingDB Database