Table 1.
Chemical structures and predicted properties of virtual hits 12–16 from structure-based design.
 | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Cmpd | Source | CASa | Mr | Predicted propertiesb |
||||||
| logP | logDc | TPSAd (Å2) | nRote | logSif | Drug-likeg | Lead-likeh | ||||
| 12a | Asinex BAS04026402 |
557064-00-3 | 356.4 | 0.9 | −1.1 | 90 | 7 | −4.7 | yes | yes |
| 12b | Asinex BAS02054521 |
338425-77-7 | 325.4 | 1.2 | 1.8 | 87 | 5 | −4.9 | yes | yes |
| 12c | Asinex BAS02563297 |
333412-47-8 | 325.4 | 1.2 | 1.8 | 87 | 5 | −4.9 | yes | yes |
| 13 | Asinex ASN03777735 |
459445-48-8 | 420.6 | 4.3 | 4.3 | 76 | 4 | −5.9 | yes | no |
| 14 | Asinex ASN03775814 |
461002-66-4 | 423.5 | 4.0 | 4.0 | 63 | 6 | −7.1 | yes | no |
| 15 | ChemBridge 6373744 |
426248-94-4 | 336.8 | 3.8 | 3.8 | 66 | 3 | −6.9 | yes | yes |
| 16 | ChemBridge 8893829 |
899375-48-5 | 349.8 | 2.3 | 2.3 | 62 | 1 | −4.5 | yes | yes |
a
Chemical Abstracts Registry Number.
b
Using ChemAxon InstantJChem version 15.6.8.0.
c
Predicted logD at pH = 7.4.
d
Topological polar surface area.
e
Number of non-terminal rotatable bonds.
f
Log10 of predicted molar intrinsic aqueous solubility.
g
Criteria: nRot < 10 and TPSA < 140 Å2[46].
h
Criteria: Mr ≤ 450, −4 ≤ logD7.4 ≤ 4, number of rings ≤ 4, nRot ≤ 10, number of H-bond donors ≤ 5, number of H-bond acceptors ≤ 8 [47].