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DDD00098222
ID: ALA5306397
Chembl Id: CHEMBL5306397
Max Phase: Preclinical
Molecular Formula: C19H17ClN2O4
Molecular Weight: 372.81
Associated Items:
Names and Identifiers
Canonical SMILES: COc1ccc(Nc2c(C(=O)O)cnc3c(C)cc(Cl)cc23)cc1OC
Standard InChI: InChI=1S/C19H17ClN2O4/c1-10-6-11(20)7-13-17(10)21-9-14(19(23)24)18(13)22-12-4-5-15(25-2)16(8-12)26-3/h4-9H,1-3H3,(H,21,22)(H,23,24)
Standard InChI Key: PLLMJHYKVNGTPJ-UHFFFAOYSA-N
Associated Targets(non-human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | 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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Calculated Properties
Molecular Weight: 372.81 | Molecular Weight (Monoisotopic): 372.0877 | AlogP: 4.66 | #Rotatable Bonds: 5 |
Polar Surface Area: 80.68 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 2.25 | CX Basic pKa: 6.40 | CX LogP: 3.80 | CX LogD: 2.80 |
Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.68 | Np Likeness Score: -1.10 |
References
1. Izquierdo, M; Lin, D; De Rycker, M. (2023) RapidFire TcLAP Compounds Screening, [10.6019/CHEMBL5305021] |