ID: ALA2401803

Max Phase: Preclinical

Molecular Formula: C20H20F3N3OS

Molecular Weight: 407.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1sc(Nc2cccnc2Oc2ccccc2C(C)(C)C)nc1C(F)(F)F

Standard InChI:  InChI=1S/C20H20F3N3OS/c1-12-16(20(21,22)23)26-18(28-12)25-14-9-7-11-24-17(14)27-15-10-6-5-8-13(15)19(2,3)4/h5-11H,1-4H3,(H,25,26)

Standard InChI Key:  WKEMPOYEXIJENE-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: 407.46

Molecular Weight (Monoisotopic): 407.1279

AlogP: 6.70

#Rotatable Bonds: 4

Polar Surface Area: 47.04

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.39

CX Basic pKa: 2.22

CX LogP: 7.09

CX LogD: 7.09

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.52

Np Likeness Score: -1.62

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