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ID: ALA4099755
Max Phase: Preclinical
Molecular Formula: C23H30ClN5O3
Molecular Weight: 423.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)N=C(N)N=C(N)N1OCCCOc1cccc(C(=O)CCc2ccccc2)c1.Cl
Standard InChI: InChI=1S/C23H29N5O3.ClH/c1-23(2)27-21(24)26-22(25)28(23)31-15-7-14-30-19-11-6-10-18(16-19)20(29)13-12-17-8-4-3-5-9-17;/h3-6,8-11,16H,7,12-15H2,1-2H3,(H4,24,25,26,27);1H
Standard InChI Key: OTMMSBDVBAVGAN-UHFFFAOYSA-N
Associated Targets(Human)
HCT-116 91556 Activities
Dihydrofolate reductase 3072 Activities
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MCF7 126967 Activities
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Associated Targets(non-human)
Thioredoxin reductase 1, cytoplasmic 45279 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: 423.52 | Molecular Weight (Monoisotopic): 423.2270 | AlogP: 2.88 | #Rotatable Bonds: 10 |
| Polar Surface Area: 115.53 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.57 | CX LogP: 2.82 | CX LogD: 2.44 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.45 | Np Likeness Score: -0.23 |
References
| 1. Ng HL, Ma X, Chew EH, Chui WK.. (2017) Design, Synthesis, and Biological Evaluation of Coupled Bioactive Scaffolds as Potential Anticancer Agents for Dual Targeting of Dihydrofolate Reductase and Thioredoxin Reductase., 60 (5): [PMID:28177228] [10.1021/acs.jmedchem.6b01253] |
Source
Source(1):