ID: ALA3770912

Max Phase: Preclinical

Molecular Formula: C18H26ClF3N6O2S

Molecular Weight: 482.96

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)N1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3nc(C(F)(F)F)c(Cl)s3)CC2)C1

Standard InChI:  InChI=1S/C18H26ClF3N6O2S/c1-17(2,3)28-5-4-23-11(10-28)14(29)26-6-8-27(9-7-26)16(30)25-15-24-12(13(19)31-15)18(20,21)22/h11,23H,4-10H2,1-3H3,(H,24,25,30)/t11-/m1/s1

Standard InChI Key:  BVIJCXFDGHSEMW-LLVKDONJSA-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: 482.96

Molecular Weight (Monoisotopic): 482.1479

AlogP: 2.56

#Rotatable Bonds: 2

Polar Surface Area: 80.81

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.71

CX Basic pKa: 8.85

CX LogP: 1.20

CX LogD: 0.91

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.68

Np Likeness Score: -1.47

References

1. Cumming JG, MacFaul PA, Leach AG.  (2015)  Novel N-thiazolyl piperazine-1-carboxamide CCR2 antagonists investigation of an unexpected reaction with glutathione,  6  (12): [10.1039/C5MD00362H]

Source

Source(1):

• Scientific Literature