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ID: ALA1468109
Max Phase: Preclinical
Molecular Formula: C22H23ClN2O4
Molecular Weight: 414.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)C2c2ccccc2)cc1Cl
Standard InChI: InChI=1S/C22H23ClN2O4/c1-24(2)11-12-25-19(14-7-5-4-6-8-14)18(21(27)22(25)28)20(26)15-9-10-17(29-3)16(23)13-15/h4-10,13,19,27H,11-12H2,1-3H3
Standard InChI Key: KDCMMDSMXDJZQG-UHFFFAOYSA-N
Associated Targets(Human)
BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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Associated Targets(non-human)
Impa1 Inositol monophosphatase 1 (16203 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: 414.89 | Molecular Weight (Monoisotopic): 414.1346 | AlogP: 3.49 | #Rotatable Bonds: 7 |
| Polar Surface Area: 70.08 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.52 | CX Basic pKa: 7.76 | CX LogP: 2.58 | CX LogD: 2.20 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.70 | Np Likeness Score: -1.29 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):