Details of the Active Pharmaceutical Ingredient (API)

General Information of API (ID: D01281)
Name
Netarsudil
Synonyms    Click to Show/Hide the Synonyms of This API
Netarsudil; Rhopressa; 1254032-66-0; UNII-W6I5QDT7QI; AR-11324 free base; Netarsudil free base; AR-13324; W6I5QDT7QI; 1254032-66-0 (free base); Benzoic acid, 2,4-dimethyl-, (4-((1S)-1-(aminomethyl)-2-(6-isoquinolinylamino)-2-oxoethyl)phenyl)methyl ester; (4-((1S)-1-(Aminomethyl)-2-(isoquinolin-6-ylamino)-2-oxoethyl)phenyl)methyl 2,4- dimethylbenzoate; [4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate; Netarsudil [USAN]; Rhokiinsa; Netarsudil (USAN/INN); Netarsudil [USAN:INN]; GTPL9322; CHEMBL4594250; SCHEMBL16036278; ZINC113149554; AR11324; DB13931; SB17091; AC-31227; AR-11324; ester 60 [PMID: 27072905]; D11030; Q27292390
Clinical Status
Approved
PubChem CID
66599893
Formula
C28H27N3O3
Canonical SMILES
CC1=CC(=C(C=C1)C(=O)OCC2=CC=C(C=C2)[C@@H](CN)C(=O)NC3=CC4=C(C=C3)C=NC=C4)C
InChI
1S/C28H27N3O3/c1-18-3-10-25(19(2)13-18)28(33)34-17-20-4-6-21(7-5-20)26(15-29)27(32)31-24-9-8-23-16-30-12-11-22(23)14-24/h3-14,16,26H,15,17,29H2,1-2H3,(H,31,32)/t26-/m1/s1
InChIKey
OURRXQUGYQRVML-AREMUKBSSA-N
   Click to Show/Hide the Molecular Data (Structure/Property) of This API
Structure
<iframe style="width: 300px; height: 300px;" frameborder="0" src="https://embed.molview.org/v1/?mode=balls&cid=66599893"></iframe>
3D MOL is unavailable 2D MOL
Physicochemical Properties Molecular Weight 453.5 Topological Polar Surface Area 94.3
XlogP 4.6 Complexity 678
Heavy Atom Count 34 Rotatable Bond Count 8
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 5
Full List of Drug Formulations (DFMs) Containing This API
          Netarsudil 0.2mg/ml solution Click to Show/Hide the Full List of Formulation(s):          1 Formulation(s)
             Drug Formulation 1 DFM Info click to show the detail info of this DFM
                   All DIGs    Click to Show/Hide the Full List of DIGs in This DFM
Boric Acid; Mannitol; Sodium Hydroxide; Water For Injection
                   Dosage Form Solution
                   Company Aerie Pharmaceuticals
                   DIG(s) with
                   Biological Activity
DIG Name DIG Info Representative Biological Activity of This DIG REF
Mannitol DIG Info Glycine receptor alpha-1 (EC50 = 12589.25 nM) [1]
References
1 Pharmacological property optimization for allosteric ligands: A medicinal chemistry perspective. Bioorg Med Chem Lett. 2017 Jun 1; 27(11):2239-2258.

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