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ID: ALA4592572
Max Phase: Preclinical
Molecular Formula: C22H22N2O4
Molecular Weight: 378.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C)n1-c1cc(CNCc2ccc(C(=O)O)cc2)ccc1C(=O)O
Standard InChI: InChI=1S/C22H22N2O4/c1-14-3-4-15(2)24(14)20-11-17(7-10-19(20)22(27)28)13-23-12-16-5-8-18(9-6-16)21(25)26/h3-11,23H,12-13H2,1-2H3,(H,25,26)(H,27,28)
Standard InChI Key: UKXXETQNROFZNE-UHFFFAOYSA-N
Associated Targets(Human)
Myc proto-oncogene protein 1178 Activities
Jurkat 10389 Activities
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Molecule Features
| 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 |
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: 378.43 | Molecular Weight (Monoisotopic): 378.1580 | AlogP: 3.78 | #Rotatable Bonds: 7 |
| Polar Surface Area: 91.56 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.25 | CX Basic pKa: 8.68 | CX LogP: 1.11 | CX LogD: -1.75 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.58 | Np Likeness Score: -0.80 |
References
| 1. (2015) Pyrrol-1-yl benzoic acid derivatives useful as myc inhibitors, |
Source
Source(1):