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ID: ALA606646
Max Phase: Preclinical
Molecular Formula: C22H17N3O4
Molecular Weight: 387.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](C(=O)O)n1c(-c2c[nH]c3ccccc23)c(-c2c[nH]c3ccccc23)oc1=O
Standard InChI: InChI=1S/C22H17N3O4/c1-12(21(26)27)25-19(15-10-23-17-8-4-2-6-13(15)17)20(29-22(25)28)16-11-24-18-9-5-3-7-14(16)18/h2-12,23-24H,1H3,(H,26,27)/t12-/m1/s1
Standard InChI Key: QFJKGHXALUHYBC-GFCCVEGCSA-N
Associated Targets(non-human)
Bacillus cereus (7522 Activities)
Prescottella equi (132 Activities)
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Enterococcus faecalis (29875 Activities)
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Streptomyces chartreusis (24 Activities)
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Escherichia coli (133304 Activities)
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Candida albicans (78123 Activities)
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 387.39 | Molecular Weight (Monoisotopic): 387.1219 | AlogP: 4.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 104.02 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.90 | CX Basic pKa: | CX LogP: 3.06 | CX LogD: -0.15 |
| Aromatic Rings: 5 | Heavy Atoms: 29 | QED Weighted: 0.43 | Np Likeness Score: -0.24 |
References
| 1. Pereira ER, Sancelme M, Voldoire A, Prudhomme M. (1997) Synthesis and antimicrobial activities of 3-N-substituted-4,5-bis(3-indolyl)oxazol-2-ones, 7 (19): [10.1016/S0960-894X(97)10007-5] |
Source
Source(1):