US9062048, 24

ID: ALA3704043

PubChem CID: 88547534

Max Phase: Preclinical

Molecular Formula: C25H25F6N5O2S

Molecular Weight: 573.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CNc1cc(C(F)(F)F)nc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@](O)(c3nccs3)CC2)C1

Standard InChI:  InChI=1S/C25H25F6N5O2S/c26-24(27,28)14-1-2-18-17(9-14)19(10-20(35-18)25(29,30)31)33-11-21(37)34-15-12-36(13-15)16-3-5-23(38,6-4-16)22-32-7-8-39-22/h1-2,7-10,15-16,38H,3-6,11-13H2,(H,33,35)(H,34,37)/t16-,23-

Standard InChI Key:  RJTKUOABESXRDU-QXONSOMPSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3704043

   2-[[2,6-bis(trifluoromethyl)quinolin-4-yl]amino]-N-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)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: 573.56

Molecular Weight (Monoisotopic): 573.1633

AlogP: 4.77

#Rotatable Bonds: 6

Polar Surface Area: 90.38

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.13

CX Basic pKa: 6.69

CX LogP: 3.64

CX LogD: 3.57

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.37

Np Likeness Score: -1.10

References

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

Source

Source(1):

• BindingDB Database