US9062048, 48

ID: ALA3704061

PubChem CID: 54771298

Max Phase: Preclinical

Molecular Formula: C25H33F3N6O2

Molecular Weight: 506.57

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H33F3N6O2/c1-15(2)24(36)33(3)18-5-7-19(8-6-18)34-12-17(13-34)32-22(35)11-29-23-20-10-16(25(26,27)28)4-9-21(20)30-14-31-23/h4,9-10,14-15,17-19H,5-8,11-13H2,1-3H3,(H,32,35)(H,29,30,31)/t18-,19+

Standard InChI Key:  YTMRPGATDQWWBC-KDURUIRLSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3704061

   N,2-dimethyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]propanamide

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: 506.57

Molecular Weight (Monoisotopic): 506.2617

AlogP: 3.29

#Rotatable Bonds: 7

Polar Surface Area: 90.46

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.55

CX Basic pKa: 7.35

CX LogP: 2.76

CX LogD: 2.49

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.60

Np Likeness Score: -1.54

References

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

Source

Source(1):

• BindingDB Database