US9062048, 44

ID: ALA3704063

PubChem CID: 68004142

Max Phase: Preclinical

Molecular Formula: C23H29F3N6O2

Molecular Weight: 478.52

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H29F3N6O2/c1-14(33)31(2)17-4-6-18(7-5-17)32-11-16(12-32)30-21(34)10-27-22-19-9-15(23(24,25)26)3-8-20(19)28-13-29-22/h3,8-9,13,16-18H,4-7,10-12H2,1-2H3,(H,30,34)(H,27,28,29)/t17-,18+

Standard InChI Key:  WVSVGMZRZODDDC-HDICACEKSA-N

Molfile:  

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   12.2959   -2.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2990   -5.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379   -5.8515    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9264   -8.4667    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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 26 27  2  0
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 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
  2 32  1  0
 32 33  2  0
 32 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3704063

   N-[1-[4-[acetyl(methyl)amino]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: 478.52

Molecular Weight (Monoisotopic): 478.2304

AlogP: 2.65

#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: 13.55

CX Basic pKa: 7.35

CX LogP: 1.52

CX LogD: 1.24

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.66

Np Likeness Score: -1.64

References

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

Source

Source(1):

• BindingDB Database