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ID: ALA130102
Max Phase: Preclinical
Molecular Formula: C24H17NO4
Molecular Weight: 383.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccccc1C(=O)O)c1ccc(Oc2ccc3ccccc3c2)cc1
Standard InChI: InChI=1S/C24H17NO4/c26-23(25-22-8-4-3-7-21(22)24(27)28)17-10-12-19(13-11-17)29-20-14-9-16-5-1-2-6-18(16)15-20/h1-15H,(H,25,26)(H,27,28)
Standard InChI Key: JQCWAKMOJSWOJV-UHFFFAOYSA-N
Associated Targets(Human)
Homo sapiens 32628 Activities
Associated Targets(non-human)
RBL-1 51 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 383.40 | Molecular Weight (Monoisotopic): 383.1158 | AlogP: 5.58 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.63 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.55 | CX Basic pKa: | CX LogP: 5.86 | CX LogD: 2.50 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.47 | Np Likeness Score: -0.75 |
References
| 1. Hasegawa M, Takenouchi K, Takahashi K, Takeuchi T, Komoriya K, Uejima Y, Kamimura T.. (1997) Novel naphthalene derivatives as inhibitors of human immunoglobulin E antibody production., 40 (4): [PMID:9046329] [10.1021/jm9605041] |
Source
Source(1):