| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 26th, 2005 | 30 | Yes |
Popular Name: Tirofiban Tirofiban
Find On: PubMed — Wikipedia — Google
CAS Numbers: 142373-60-2 , 144494-65-5 , 150915-40-5 , [142373-60-2] , [150915-40-5]
(2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
144494-65-5; Agrastat (TN); D08607; Tirofiban (INN)
144494-65-5; C07965; Tirofiban
150915-40-5; Aggrastat (TN); D01029; Tirofiban hydrochloride (USAN); Tirofiban hydrochloride hydrate
L-Tyrosine, N-(butylsulfonyl)-O-(4-(4-piperidinyl)butyl)-
N-(Butylsulfonyl)-O-(4-(4-piperidyl)butyl)-L-tyrosine
N-(butylsulfonyl)-O-(4-piperidin-4-ylbutyl)-L-tyrosine
N-(BUTYLSULFONYL)-O-[4-(4-PIPERIDINYL)BUTYL]-L-TYROSINE
n-(butylsulfonyl)-o-[4-(piperidin-4-yl)butyl]-l-tyrosine
Tirofiban hydrochloride monohydrate
| 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) | 1.98 | 8.66 | -69.9 | 3 | 7 | 0 | 112 | 440.606 | 14 | ↓ |
| Hi High (pH 8-9.5) | 3.46 | 6.41 | -48.25 | 4 | 8 | 0 | 131 | 442.475 | 6 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 3.17e-03 g/l | DrugBank-approved |
| Patent Database Links | EP1516597; EP1574516; EP1576952; EP1743639; EP1785144; EP1810693; EP1844734; EP1992346; US2005038030; US2005043357; US2005085497; US2005096344; US2005113577; US2005124664; US2005143384; US2005187267; US2005227988; US2005267097; US2006142348; US2006142355 | ChEBI |
| Target | Others | Selleck Chemicals |
| Patent Database Links | US2002115655 | ChEBI |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ITA2B-1-E | Integrin Alpha-IIb (cluster #1 Of 1), Eukaryotic | Eukaryotes | 9 | 0.38 | Binding ≤ 10μM |
| ITB3-1-E | Integrin Beta-3 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 9 | 0.38 | Binding ≤ 10μM |
| ITA2B-2-E | Integrin Alpha-IIb (cluster #2 Of 2), Eukaryotic | Eukaryotes | 9 | 0.38 | Functional ≤ 10μM |
| ITB3-1-E | Integrin Beta-3 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 9 | 0.38 | Functional ≤ 10μM |
| Z50587-4-O | Homo Sapiens (cluster #4 Of 9), Other | Other | 9 | 0.38 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ITA2B_HUMAN | P08514 | Integrin Alpha-IIb, Human | 1.9 | 0.41 | Binding ≤ 1μM |
| ITB3_HUMAN | P05106 | Integrin Beta-3, Human | 1.9 | 0.41 | Binding ≤ 1μM |
| ITA2B_HUMAN | P08514 | Integrin Alpha-IIb, Human | 1.9 | 0.41 | Binding ≤ 10μM |
| ITB3_HUMAN | P05106 | Integrin Beta-3, Human | 1.9 | 0.41 | Binding ≤ 10μM |
| Z50587 | Z50587 | Homo Sapiens | 15 | 0.37 | Functional ≤ 10μM |
| ITA2B_HUMAN | P08514 | Integrin Alpha-IIb, Human | 10 | 0.37 | Functional ≤ 10μM |
| ITB3_HUMAN | P05106 | Integrin Beta-3, Human | 10 | 0.37 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| ECM proteoglycans | |
| Elastic fibre formation | |
| GRB2:SOS provides linkage to MAPK signaling for Integrins | |
| Integrin alphaIIb beta3 signaling | |
| Integrin cell surface interactions | |
| Molecules associated with elastic fibres | |
| p130Cas linkage to MAPK signaling for integrins | |
| PECAM1 interactions | |
| Platelet degranulation | |
| Signal transduction by L1 | |
| Syndecan interactions | |
| VEGFA-VEGFR2 Pathway |
No pre-computed analogs available. Try a structural similarity search.