ID: ALA2393211

Max Phase: Preclinical

Molecular Formula: C24H23N3OS

Molecular Weight: 401.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)c1ccccc1Oc1ncccc1Nc1ncc(-c2ccccc2)s1

Standard InChI:  InChI=1S/C24H23N3OS/c1-24(2,3)18-12-7-8-14-20(18)28-22-19(13-9-15-25-22)27-23-26-16-21(29-23)17-10-5-4-6-11-17/h4-16H,1-3H3,(H,26,27)

Standard InChI Key:  RFHIIOAMMPMUBU-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: 401.54

Molecular Weight (Monoisotopic): 401.1562

AlogP: 7.04

#Rotatable Bonds: 5

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: 10.29

CX Basic pKa: 2.48

CX LogP: 6.82

CX LogD: 6.82

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.39

Np Likeness Score: -1.33

References

1. Ruel R, L'Heureux A, Thibeault C, Daris JP, Martel A, Price LA, Wu Q, Hua J, Wexler RR, Rehfuss R, Lam PY..  (2013)  New azole antagonists with high affinity for the P2Y(1) receptor.,  23  (12): [PMID:23668989] [10.1016/j.bmcl.2013.04.041]

2. 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]

3. 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