ID: ALA2401863

Max Phase: Preclinical

Molecular Formula: C25H22F3N3O2S

Molecular Weight: 485.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(F)(F)F)c(-c2cccc(O)c2)s1

Standard InChI:  InChI=1S/C25H22F3N3O2S/c1-24(2,3)17-10-4-5-12-19(17)33-22-18(11-7-13-29-22)30-23-31-21(25(26,27)28)20(34-23)15-8-6-9-16(32)14-15/h4-14,32H,1-3H3,(H,30,31)

Standard InChI Key:  ASMMSKNUMSGHJR-UHFFFAOYSA-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: 485.53

Molecular Weight (Monoisotopic): 485.1385

AlogP: 7.76

#Rotatable Bonds: 5

Polar Surface Area: 67.27

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.46

CX Basic pKa: 2.22

CX LogP: 7.78

CX LogD: 7.78

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.30

Np Likeness Score: -1.19

References

1. Pi Z, Sutton J, Lloyd J, Hua J, Price L, Wu Q, Chang M, Zheng J, Rehfuss R, Huang CS, Wexler RR, Lam PY..  (2013)  2-Aminothiazole based P2Y(1) antagonists as novel antiplatelet agents.,  23  (14): [PMID:23743287] [10.1016/j.bmcl.2013.05.025]

2. Hossain N, Ivanova S, Timén ÅS, Bergare J, Mussie T, Bergström L..  (2013)  Design, synthesis and structure-activity relationships of zwitterionic spirocyclic compounds as potent CCR1 antagonists.,  23  (14): [PMID:23769642] [10.1016/j.bmcl.2013.05.087]

Source

Source(1):

• Scientific Literature