| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 27th, 2005 | 25 | Yes |
Popular Name: Prostaglandin E1 Prostaglandin E1
Find On: PubMed — Wikipedia — Google
CAS Numbers: 745-65-3 , [745-65-3]
(11alpha,13E,15S)-11,15-Dihydroxy-9-oxoprost-13-en-1-oic acid
(13E)-(15S)-11-alpha,15-dihydroxy-9-oxoprost-13-enoate; alprostadil; prostglandin E1
745-65-3; Alprostadil (JP16/USP/INN); Befar (TN); D00180; Prink (TN); Prostin VR pediatric (TN)
9-oxo-11R,15S-dihydroxy-13E-prostaenoic acid
Alprostadil; CPD000112594; Prostaglandin E1; SAM001247093
Befar; Caverject; Edex; Muse; Prostin VR
CHEBI:142; CHEBI:10820; CHEBI:26322
CPD000112594; Prostaglandin E1
CPD000112594; Prostaglandin E1; SAM001247093
| 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) | 3.36 | 7.89 | -49.67 | 2 | 5 | -1 | 98 | 353.479 | 13 | ↓ |
| Lo Low (pH 4.5-6) | 3.36 | 5.91 | -10.15 | 3 | 5 | 0 | 95 | 354.487 | 13 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 115 - 116 | Acros Organics |
| ALOGPS_SOLUBILITY | 7.88e-02 g/l | DrugBank-approved |
| Purity | 98% | APIChem |
| Therapy | Bioactive lipids: Prostaglandin EP receptor agonist | SMDC Iconix |
| UniProt Database Links | CBR1_BOVIN; CBR1_HUMAN; CBR1_MACFA; CBR1_MOUSE; CBR1_PIG; CBR1_PONAB; CBR1_RABIT; CBR1_RAT | ChEBI |
| UniProt Database Links | CP4F8_HUMAN; CTSR1_HUMAN; CTSR2_HUMAN; CTSR3_HUMAN; CTSR4_HUMAN; PTGR1_BOVIN; PTGR1_CAVPO; PTGR1_HUMAN; PTGR1_MOUSE; PTGR1_PIG; PTGR1_RABIT; PTGR1_RAT; PTGR2_BOVIN; PTGR2_HUMAN; PTGR2_MOUSE; PTGR2_PONAB; PTGR2_RAT; SO2A1_HUMAN; SO2A1_MOUSE; SO2A1_RAT; SO2 | ChEBI |
| H phrase | H302: Harmful if swallowed | Acros Organics |
| H phrase | H302: Harmful if swallowed; H312: Harmful in contact with skin; H361f: Suspected of damaging fertility | Acros Organics |
| Target | Immunology & Inflammation related | Selleck Chemicals |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 1620 | NIH Clinical Collection via PubChem |
| Target | Others | Selleck Chemicals |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection | Acros Organics |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection; P281: Use personal protective equipment as required; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/phy | Acros Organics |
| R phrase | R21/22: Harmful in contact with skin and if swallowed. | Acros Organics |
| R phrase | R21/22: Harmful in contact with skin and if swallowed.; R62: Possible risk of impaired fertility. | Acros Organics |
| Reactome Database Links | REACT_23779; REACT_23822 | ChEBI |
| S phrase | S36/37: Wear suitable protective clothing and gloves. | Acros Organics |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 1620 | NIH Clinical Collection via PubChem |
| Patent Database Links | US2007270394 | ChEBI |
| PUBCHEM_PATENT_ID | US4156016; WO1997034595A1 | IBM Patent Data |
| Hazard | XN: Harmful | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PE2R1-2-E | Prostanoid EP1 Receptor (cluster #2 Of 2), Eukaryotic | Eukaryotes | 6 | 0.46 | Binding ≤ 10μM |
| PE2R2-2-E | Prostanoid EP2 Receptor (cluster #2 Of 2), Eukaryotic | Eukaryotes | 41 | 0.41 | Binding ≤ 10μM |
| PE2R3-2-E | Prostanoid EP3 Receptor (cluster #2 Of 3), Eukaryotic | Eukaryotes | 5 | 0.46 | Binding ≤ 10μM |
| PE2R4-2-E | Prostanoid EP4 Receptor (cluster #2 Of 2), Eukaryotic | Eukaryotes | 3 | 0.48 | Binding ≤ 10μM |
| PI2R-2-E | Prostanoid IP Receptor (cluster #2 Of 2), Eukaryotic | Eukaryotes | 150 | 0.38 | Binding ≤ 10μM |
| PE2R4-1-E | Prostanoid EP4 Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 4 | 0.47 | Functional ≤ 10μM |
| Z50587-5-O | Homo Sapiens (cluster #5 Of 9), Other | Other | 70 | 0.40 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PE2R1_MOUSE | P35375 | Prostanoid EP1 Receptor, Mouse | 22 | 0.43 | Binding ≤ 1μM |
| PE2R2_MOUSE | Q62053 | Prostanoid EP2 Receptor, Mouse | 22 | 0.43 | Binding ≤ 1μM |
| PE2R3_MOUSE | P30557 | Prostanoid EP3 Receptor, Mouse | 5 | 0.46 | Binding ≤ 1μM |
| PE2R4_MOUSE | P32240 | Prostanoid EP4 Receptor, Mouse | 3.1 | 0.48 | Binding ≤ 1μM |
| PI2R_HUMAN | P43119 | Prostanoid IP Receptor, Human | 150 | 0.38 | Binding ≤ 1μM |
| PE2R1_MOUSE | P35375 | Prostanoid EP1 Receptor, Mouse | 22 | 0.43 | Binding ≤ 10μM |
| PE2R2_MOUSE | Q62053 | Prostanoid EP2 Receptor, Mouse | 22 | 0.43 | Binding ≤ 10μM |
| PE2R3_MOUSE | P30557 | Prostanoid EP3 Receptor, Mouse | 5 | 0.46 | Binding ≤ 10μM |
| PE2R4_MOUSE | P32240 | Prostanoid EP4 Receptor, Mouse | 3.1 | 0.48 | Binding ≤ 10μM |
| PI2R_HUMAN | P43119 | Prostanoid IP Receptor, Human | 1400 | 0.33 | Binding ≤ 10μM |
| Z50587 | Z50587 | Homo Sapiens | 70 | 0.40 | Functional ≤ 10μM |
| PE2R4_MOUSE | P32240 | Prostanoid EP4 Receptor, Mouse | 2.5 | 0.48 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Transport of organic anions |
| Description | Species |
|---|---|
| G alpha (q) signalling events | |
| G alpha (s) signalling events | |
| Prostacyclin signalling through prostacyclin receptor | |
| Prostanoid ligand receptors |
