ID: ALA134062
Chembl Id: CHEMBL134062
PubChem CID: 4998482
Max Phase: Preclinical
Molecular Formula: C17H12N2O4
Molecular Weight: 308.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1ccccc1/N=C/c1nc(-c2ccccc2)oc1O
Standard InChI: InChI=1S/C17H12N2O4/c20-16(21)12-8-4-5-9-13(12)18-10-14-17(22)23-15(19-14)11-6-2-1-3-7-11/h1-10,22H,(H,20,21)/b18-10+
Standard InChI Key: AOBQQJAMVLTYKO-VCHYOVAHSA-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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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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: 308.29 | Molecular Weight (Monoisotopic): 308.0797 | AlogP: 3.50 | #Rotatable Bonds: 4 |
| Polar Surface Area: 95.92 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.92 | CX Basic pKa: ┄ | CX LogP: 3.93 | CX LogD: -1.06 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.72 | Np Likeness Score: -0.73 |
| 1. Gilbert AM, Kirisits M, Toy P, Nunn DS, Failli A, Dushin EG, Novikova E, Petersen PJ, Joseph-McCarthy D, McFadyen I, Fritz CC.. (2004) Anthranilate 4H-oxazol-5-ones: novel small molecule antibacterial acyl carrier protein synthase (AcpS) inhibitors., 14 (1): [PMID:14684293] [10.1016/j.bmcl.2003.10.032] |
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