| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| August 19th, 2008 | 32 | Yes |
Popular Name: CR-8 CR-8
Find On: PubMed — Wikipedia — Google
CAS Numbers: 1084893-56-0 , 294646-77-8
(2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 4.30 | 11.33 | -14.65 | 3 | 8 | 0 | 101 | 431.544 | 9 | ↓ |
| Lo Low (pH 4.5-6) | 4.30 | 11.54 | -39.57 | 4 | 8 | 1 | 102 | 432.552 | 9 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.77e-02 g/l | DrugBank-experimental |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80936-1-O | HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other | Other | 560 | 0.27 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80936 | Z80936 | HEK293 (Embryonic Kidney Fibroblasts) | 560 | 0.27 | ADME/T ≤ 10μM |
