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ID: ALA1090240
Max Phase: Preclinical
Molecular Formula: C18H19IN2O3
Molecular Weight: 438.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(=O)NCC(C)/N=C/c2cc(I)ccc2O)c(O)c1
Standard InChI: InChI=1S/C18H19IN2O3/c1-11-3-5-15(17(23)7-11)18(24)21-9-12(2)20-10-13-8-14(19)4-6-16(13)22/h3-8,10,12,22-23H,9H2,1-2H3,(H,21,24)/b20-10+
Standard InChI Key: OLNACHNTAAIJTN-KEBDBYFISA-N
Associated Targets(non-human)
3-oxoacyl-[acyl-carrier-protein] synthase 3 287 Activities
Escherichia coli 133304 Activities
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Pseudomonas aeruginosa 123386 Activities
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Bacillus subtilis 32866 Activities
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Staphylococcus aureus 210822 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: 438.26 | Molecular Weight (Monoisotopic): 438.0440 | AlogP: 3.25 | #Rotatable Bonds: 5 |
| Polar Surface Area: 81.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.07 | CX Basic pKa: 4.97 | CX LogP: 4.70 | CX LogD: 4.61 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.50 | Np Likeness Score: -0.92 |
References
| 1. Cheng K, Zheng QZ, Hou J, Zhou Y, Liu CH, Zhao J, Zhu HL.. (2010) Synthesis, molecular modeling and biological evaluation of PSB as targeted antibiotics., 18 (7): [PMID:20304657] [10.1016/j.bmc.2010.02.052] |
Source
Source(1):