ID: ALA3218582
Chembl Id: CHEMBL3218582
PubChem CID: 90665819
Max Phase: Preclinical
Molecular Formula: C18H16N4O4
Molecular Weight: 352.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)CC[C@H](NC(=O)c1cccc2nc3ccccc3nc12)C(=O)O
Standard InChI: InChI=1S/C18H16N4O4/c19-15(23)9-8-14(18(25)26)22-17(24)10-4-3-7-13-16(10)21-12-6-2-1-5-11(12)20-13/h1-7,14H,8-9H2,(H2,19,23)(H,22,24)(H,25,26)/t14-/m0/s1
Standard InChI Key: AZJBQZJOFDQPKO-AWEZNQCLSA-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: 352.35 | Molecular Weight (Monoisotopic): 352.1172 | AlogP: 1.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 135.27 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.61 | CX Basic pKa: 1.28 | CX LogP: 1.02 | CX LogD: -2.32 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.57 | Np Likeness Score: -0.31 |
| 1. Saleh O, Bonitz T, Flinspach K, Kulik A, Burkard N, Muhlenweg A, Vente A, Polnick S, Lammerhofer M, Gust B, Fiedler H, Heide L. (2012) Activation of a silent phenazine biosynthetic gene cluster reveals a novel natural product and a new resistance mechanism against phenazines, 3 (8): [10.1039/C2MD20045G] |
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