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PHENOXBENZIMID
ID: ALA224073
Max Phase: Preclinical
Molecular Formula: C21H15N3O2
Molecular Weight: 341.37
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): phenoxbenzimid
Synonyms from Alternative Forms(1):
Canonical SMILES: O=C(Cn1cnc2ccccc21)N1c2ccccc2Oc2ccccc21
Standard InChI: InChI=1S/C21H15N3O2/c25-21(13-23-14-22-15-7-1-2-8-16(15)23)24-17-9-3-5-11-19(17)26-20-12-6-4-10-18(20)24/h1-12,14H,13H2
Standard InChI Key: STMUGXAFRJLBIS-UHFFFAOYSA-N
Associated Targets(Human)
A549 127892 Activities
HT-29 80576 Activities
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T47D 39041 Activities
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P-glycoprotein 1 14716 Activities
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Associated Targets(non-human)
TS/A 71 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: 341.37 | Molecular Weight (Monoisotopic): 341.1164 | AlogP: 4.51 | #Rotatable Bonds: 2 |
| Polar Surface Area: 47.36 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.55 | CX LogP: 3.44 | CX LogD: 3.44 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.54 | Np Likeness Score: -1.04 |
References
| 1. Vock CA, Ang WH, Scolaro C, Phillips AD, Lagopoulos L, Juillerat-Jeanneret L, Sava G, Scopelliti R, Dyson PJ.. (2007) Development of ruthenium antitumor drugs that overcome multidrug resistance mechanisms., 50 (9): [PMID:17419606] [10.1021/jm070039f] |
Source
Source(1):