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ID: ALA4540135
Max Phase: Preclinical
Molecular Formula: C23H16Cl2N2O3
Molecular Weight: 439.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Cc1ccccc1)Nc1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C23H16Cl2N2O3/c24-18-8-6-15(10-19(18)25)13-27-20-9-7-16(12-17(20)22(29)23(27)30)26-21(28)11-14-4-2-1-3-5-14/h1-10,12H,11,13H2,(H,26,28)
Standard InChI Key: HKELWKFUKZSEAM-UHFFFAOYSA-N
Associated Targets(Human)
Granta-519 47 Activities
Z-138 387 Activities
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JeKo-1 376 Activities
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Maver1 85 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: 439.30 | Molecular Weight (Monoisotopic): 438.0538 | AlogP: 4.90 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.48 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.69 | CX Basic pKa: | CX LogP: 4.82 | CX LogD: 4.82 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.58 | Np Likeness Score: -1.53 |
References
| 1. Yu S, Liu Y, Zhang Z, Zhang J, Zhao G.. (2019) Design, synthesis and biological evaluation of novel 2,3-indolinedione derivatives against mantle cell lymphoma., 27 (15): [PMID:31229421] [10.1016/j.bmc.2019.06.009] |
Source
Source(1):