ID: ALA2401798

Max Phase: Preclinical

Molecular Formula: C26H27N3OS

Molecular Weight: 429.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1nc(Nc2cccnc2Oc2ccccc2C(C)(C)C)sc1-c1ccccc1

Standard InChI:  InChI=1S/C26H27N3OS/c1-5-20-23(18-12-7-6-8-13-18)31-25(28-20)29-21-15-11-17-27-24(21)30-22-16-10-9-14-19(22)26(2,3)4/h6-17H,5H2,1-4H3,(H,28,29)

Standard InChI Key:  JNLLMVHPIRGPEL-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: 429.59

Molecular Weight (Monoisotopic): 429.1875

AlogP: 7.60

#Rotatable Bonds: 6

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: 10.34

CX Basic pKa: 2.39

CX LogP: 7.65

CX LogD: 7.65

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.34

Np Likeness Score: -1.32

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