Basic information
- CAS
155415-08-0- Standard SMILES
NC(N)=NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O- InChIKey
CDPROXZBMHOBTQ-SJORKVTESA-N- Molecular formula
- C21H38N6O4
- Average molar mass
- 438.6 g/mol
- Monoisotopic mass
- 438.29545371
Overview
Inogatran is a small molecule drug. Inogatran has a monoisotopic molecular weight of 438.3 Da.
Names & identifiers
- Preferred name
- Inogatran
- IUPAC
- 2-[[(2R)-3-cyclohexyl-1-[(2S)-2-[3-(diaminomethylideneamino)propylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]acetic acid
- English name
- inogatran
- Molecular formula
- C21H38N6O4
- Molecular weight
- 438.56
Names & synonyms
Inogatran155415-08-0428409I84LDTXSID50165895H-314-27H314-27N-(2-(2-(((3-((aminoiminomethyl)amino)propyl)amino)carbonyl)-1-piperidinyl)-1-(cyclohexylmethyl)-2-oxo-ethyl)glycineinogatranumRefChem:148300DTXCID5088386Inogatran [INN]2-[[(2R)-3-cyclohexyl-1-[(2S)-2-[3-(diaminomethylideneamino)propylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]acetic acid
Show more names
Inogatran (H-314-27)2-(((R)-3-cyclohexyl-1-((S)-2-((3-guanidinopropyl)carbamoyl)piperidin-1-yl)-1-oxopropan-2-yl)amino)acetic acidGlycine, N-[(1R)-2-[(2S)-2-[[[3-[(aminoiminomethyl)amino]propyl]amino]carbonyl]-1-piperidinyl]-1-(cyclohexylmethyl)-2-oxoethyl]-
CHEMBL114715{[(1R)-2-((2S)-2-{[(3-{[AMINO(IMINO)METHYL]AMINO}PROPYL)AMINO]CARBONYL}PIPERIDINYL)-1-(CYCLOHEXYLMETHYL)-2-OXOETHYL]AMINO}ACETIC ACIDN-((1R)-2-Cyclohexyl-1-(((2S)-2-((3-guanidinopropyl)carbamoyl)piperidino)carbonyl)ethyl)glycineH 314-27CHEMBL3216390INOGATRAN (ASTRA-ZENECA)UNII-428409I84LSCHEMBL22745
Properties
Computed structural properties
- XLogP
- -1.2
- Topological polar surface area
- 163 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 11
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 631
Physicochemical properties
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Soluble in DMSO
- pka
- 2.16 · 2.16±0.10(Predicted)
- FDA UNII
- 428409 I84L · 428409I84L
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Endogenous factors and drugs that directly inhibit the action of THROMBIN, usually by blocking its enzymatic activity. They are distinguished from INDIRECT THROMBIN INHIBITORS, such as HEPARIN, which act by enhancing the inhibitory effects of antithrombins.
Applications
UsesInogatran (H-314-27) is a synthetic thrombin inhibitor, developed for the possible treatment and prophylaxis of arterial and venous thrombotic diseases.
Suppliers9 total
銳迪國際科技有限公司18024082417 · [email protected]
MedChemexpress LLC021-58955995 · [email protected]
上海一研生物科技有限公司021-69985186 13611928337 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
苏州美石生物科技有限公司1173954148q · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
山东子易医药有限公司13173053288 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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