| Drug Name |
Ro-43-8857
|
| Synonyms |
Ro-43-8857; CHEMBL290497; SCHEMBL8381416; BDBM50003852; alpha,alpha'-[[4-[[Methyl(4-amidinobenzoyl)amino]acetyl]-o-phenylene]bis(oxy)]diacetic acid; (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid; (5-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid
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| Drug Type |
Small molecular drug
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| Structure |
|
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3D MOL
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2D MOL
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| #Ro5 Violations (Lipinski): 1 |
Molecular Weight (mw) |
443.4 |
|
| Logarithm of the Partition Coefficient (xlogp) |
0.9 |
| Rotatable Bond Count (rotbonds) |
11 |
| Hydrogen Bond Donor Count (hbonddonor) |
4 |
| Hydrogen Bond Acceptor Count (hbondacc) |
9 |
| Chemical Identifiers |
- Formula
- C21H21N3O8
- IUPAC Name
2-[4-[2-[(4-carbamimidoylbenzoyl)-methylamino]acetyl]-2-(carboxymethoxy)phenoxy]acetic acid - Canonical SMILES
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CN(CC(=O)C1=CC(=C(C=C1)OCC(=O)O)OCC(=O)O)C(=O)C2=CC=C(C=C2)C(=N)N
- InChI
-
InChI=1S/C21H21N3O8/c1-24(21(30)13-4-2-12(3-5-13)20(22)23)9-15(25)14-6-7-16(31-10-18(26)27)17(8-14)32-11-19(28)29/h2-8H,9-11H2,1H3,(H3,22,23)(H,26,27)(H,28,29)
- InChIKey
-
ZCCMELPMDDSRHL-UHFFFAOYSA-N
|
| Cross-matching ID |
- PubChem CID
- 9933077
- TTD ID
- D03QHI
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