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ID: ALA3278651
Max Phase: Preclinical
Molecular Formula: C10H15IN2O6
Molecular Weight: 386.14
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](NC(=O)CI)C(=O)N[C@H](CCC(=O)O)C(=O)O
Standard InChI: InChI=1S/C10H15IN2O6/c1-5(12-7(14)4-11)9(17)13-6(10(18)19)2-3-8(15)16/h5-6H,2-4H2,1H3,(H,12,14)(H,13,17)(H,15,16)(H,18,19)/t5-,6-/m1/s1
Standard InChI Key: UVNUIRDVRVVSFM-PHDIDXHHSA-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: 386.14 | Molecular Weight (Monoisotopic): 385.9975 | AlogP: -0.64 | #Rotatable Bonds: 8 |
| Polar Surface Area: 132.80 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.05 | CX Basic pKa: | CX LogP: -0.70 | CX LogD: -7.31 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.32 | Np Likeness Score: 0.14 |
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):