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ID: ALA1994033
Max Phase: Preclinical
Molecular Formula: C24H18N2O2
Molecular Weight: 366.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CC(c2c(-c3ccccc3)[nH]c3ccccc23)C(=O)N1c1ccccc1
Standard InChI: InChI=1S/C24H18N2O2/c27-21-15-19(24(28)26(21)17-11-5-2-6-12-17)22-18-13-7-8-14-20(18)25-23(22)16-9-3-1-4-10-16/h1-14,19,25H,15H2
Standard InChI Key: QLIGVACFWXGFCQ-UHFFFAOYSA-N
Associated Targets(Human)
NCI-H23 49055 Activities
ACHN 49357 Activities
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Malme-3M 44254 Activities
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A498 42825 Activities
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OVCAR-3 48710 Activities
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MOLT-4 49676 Activities
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OVCAR-8 47708 Activities
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DMS-273 14108 Activities
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M19-MEL 15326 Activities
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KM12 47707 Activities
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XF498 12972 Activities
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M14 47487 Activities
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NCI-H322M 45589 Activities
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RPMI-8226 44974 Activities
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OVCAR-4 44535 Activities
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KM-20L2 14967 Activities
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SK-MEL-2 46422 Activities
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A549 127892 Activities
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HCC 2998 41480 Activities
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SNB-75 44215 Activities
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HCT-15 51914 Activities
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HCT-116 91556 Activities
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EKVX 44102 Activities
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LXFL 529 14112 Activities
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CAKI-1 44928 Activities
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IGROV-1 47897 Activities
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786-0 47912 Activities
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RXF 631 11415 Activities
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UACC-257 46019 Activities
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SNB-78 14240 Activities
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DLD-1 17511 Activities
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CCRF-CEM 65223 Activities
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NCI-H226 44470 Activities
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HT-29 80576 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: 366.42 | Molecular Weight (Monoisotopic): 366.1368 | AlogP: 4.88 | #Rotatable Bonds: 3 |
| Polar Surface Area: 53.17 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.23 | CX LogD: 4.23 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.53 | Np Likeness Score: -0.47 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):