ID: ALA3659053

Max Phase: Preclinical

Molecular Formula: C25H33F3N4O2

Molecular Weight: 478.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C(O)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3nccc4ccc(C(F)(F)F)cc34)C2)CC1

Standard InChI:  InChI=1S/C25H33F3N4O2/c1-15(2)23(34)17-4-7-20(8-5-17)32-13-19(14-32)31-22(33)12-30-24-21-11-18(25(26,27)28)6-3-16(21)9-10-29-24/h3,6,9-11,15,17,19-20,23,34H,4-5,7-8,12-14H2,1-2H3,(H,29,30)(H,31,33)/t17-,20+,23?

Standard InChI Key:  HZJITTJLINIJQM-JQUQNNEZSA-N

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

Properties

Molecular Weight: 478.56

Molecular Weight (Monoisotopic): 478.2556

AlogP: 4.04

#Rotatable Bonds: 7

Polar Surface Area: 77.49

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.68

CX Basic pKa: 7.60

CX LogP: 3.52

CX LogD: 3.07

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.56

Np Likeness Score: -0.90

References

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

Source

Source(1):

• BindingDB Database