| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3644519
Max Phase: Preclinical
Molecular Formula: C28H34N4O
Molecular Weight: 442.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2c(C(C)C)cccc2C(C)C)ccc1C(C)C#Cc1c(C)nc(N)nc1N
Standard InChI: InChI=1S/C28H34N4O/c1-16(2)21-9-8-10-22(17(3)4)26(21)20-12-14-23(25(15-20)33-7)18(5)11-13-24-19(6)31-28(30)32-27(24)29/h8-10,12,14-18H,1-7H3,(H4,29,30,31,32)
Standard InChI Key: RUUWASGGNWMBBT-UHFFFAOYSA-N
Associated Targets(Human)
Dihydrofolate reductase 3072 Activities
Associated Targets(non-human)
Bifunctional dihydrofolate reductase-thymidylate synthase 52 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 442.61 | Molecular Weight (Monoisotopic): 442.2733 | AlogP: 6.03 | #Rotatable Bonds: 5 |
| Polar Surface Area: 87.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.29 | CX LogP: 6.63 | CX LogD: 6.38 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.47 | Np Likeness Score: -0.22 |
References
| 1. (2014) Heterocyclic analogs of propargyl-linked inhibitors of dihydrofolate reductase, |
Source
Source(1):