ID: ALA2035302
Chembl Id: CHEMBL2035302
PubChem CID: 70690108
Max Phase: Preclinical
Molecular Formula: C9H18BNO3
Molecular Weight: 199.06
Molecule Type: Small molecule
Associated Items:
Synonyms: (3-Cyclopentylpropanamido)Methylboronic Acid | (3-Cyclopentylpropanamido)Methylboronic Acid|CHEMBL2035302
Canonical SMILES: O=C(CCC1CCCC1)NCB(O)O
Standard InChI: InChI=1S/C9H18BNO3/c12-9(11-7-10(13)14)6-5-8-3-1-2-4-8/h8,13-14H,1-7H2,(H,11,12)
Standard InChI Key: GRCHXJPMSKZBPY-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 199.06 | Molecular Weight (Monoisotopic): 199.1380 | AlogP: ┄ | #Rotatable Bonds: ┄ |
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| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 1. Zervosen A, Bouillez A, Herman A, Amoroso A, Joris B, Sauvage E, Charlier P, Luxen A.. (2012) Synthesis and evaluation of boronic acids as inhibitors of Penicillin Binding Proteins of classes A, B and C., 20 (12): [PMID:22579615] [10.1016/j.bmc.2012.04.018] |
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