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ID: ALA3278657
Max Phase: Preclinical
Molecular Formula: C22H27IN4O7
Molecular Weight: 586.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN1C(=O)c2ccccc2C1=O)NC(=O)CI)C(=O)O
Standard InChI: InChI=1S/C22H27IN4O7/c1-12(18(29)25-13(2)22(33)34)24-19(30)16(26-17(28)11-23)9-5-6-10-27-20(31)14-7-3-4-8-15(14)21(27)32/h3-4,7-8,12-13,16H,5-6,9-11H2,1-2H3,(H,24,30)(H,25,29)(H,26,28)(H,33,34)/t12-,13-,16+/m1/s1
Standard InChI Key: ZCNQIYNXGNSDNX-IOASZLSFSA-N
Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
Escherichia coli 133304 Activities
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Penicillin-binding protein 4 61 Activities
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D-alanyl-D-alanine carboxypeptidase DacA 38 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: 586.38 | Molecular Weight (Monoisotopic): 586.0924 | AlogP: 0.47 | #Rotatable Bonds: 12 |
| Polar Surface Area: 161.98 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.74 | CX Basic pKa: | CX LogP: 0.52 | CX LogD: -2.77 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.12 | Np Likeness Score: -0.37 |
References
| 1. Goodacre J, Jeffries L, Nayler JH, Ponsford RJ, Stirling I.. (1977) Antibacterial halogenoacetyl derivatives of amino acids and simple peptides., 20 (11): [PMID:335067] [10.1021/jm00221a015] |
Source
Source(1):