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ID: ALA4871816
Max Phase: Preclinical
Molecular Formula: C17H15N2NaO2
Molecular Weight: 280.33
Molecule Type: Unknown
Associated Items:
ID: ALA4871816
Max Phase: Preclinical
Molecular Formula: C17H15N2NaO2
Molecular Weight: 280.33
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)Nc1cc2cc(C(=O)[O-])ccc2c2cnccc12.[Na+]
Standard InChI: InChI=1S/C17H16N2O2.Na/c1-10(2)19-16-8-12-7-11(17(20)21)3-4-13(12)15-9-18-6-5-14(15)16;/h3-10,19H,1-2H3,(H,20,21);/q;+1/p-1
Standard InChI Key: RFGGWHCDBKGDGX-UHFFFAOYSA-M
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | 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: 280.33 | Molecular Weight (Monoisotopic): 280.1212 | AlogP: 3.91 | #Rotatable Bonds: 3 |
Polar Surface Area: 62.22 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 2.67 | CX Basic pKa: 5.13 | CX LogP: 1.49 | CX LogD: -0.48 |
Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.71 | Np Likeness Score: -0.38 |
1. (2020) Anti-cancer/anti-fibrosis compounds, |
Source(1):