| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 8th, 2010 | 27 | Yes |
Popular Name: 1-[4-(AMINOMETHYL)BENZOYL]-5'-FLUORO-1'H-SPIRO[PIPERIDINE-4,2'-QUINAZOLIN]-4'-AMINE 1-[4-(AMINOMETHYL)BENZOYL]-5'-FL…
None
| 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) | 0.58 | 4.55 | -91.69 | 7 | 6 | 2 | 100 | 369.444 | 2 | ↓ |
| Hi High (pH 8-9.5) | 0.71 | 4.16 | -64.77 | 6 | 6 | 1 | 96 | 368.436 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 7.87e-02 g/l | DrugBank-experimental |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NOS1-1-E | Nitric-oxide Synthase, Brain (cluster #1 Of 7), Eukaryotic | Eukaryotes | 7800 | 0.26 | Binding ≤ 10μM |
| NOS2-4-E | Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic | Eukaryotes | 130 | 0.36 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NOS2_HUMAN | P35228 | Nitric Oxide Synthase, Inducible, Human | 130 | 0.36 | Binding ≤ 1μM |
| NOS2_HUMAN | P35228 | Nitric Oxide Synthase, Inducible, Human | 130 | 0.36 | Binding ≤ 10μM |
| NOS1_HUMAN | P29475 | Nitric-oxide Synthase, Brain, Human | 7800 | 0.26 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Nitric oxide stimulates guanylate cyclase | |
| Phagosomal maturation (early endosomal stage) |
