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ID: ALA3644518
Max Phase: Preclinical
Molecular Formula: C24H26N4O
Molecular Weight: 386.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2c(C)cccc2C)ccc1C(C)C#Cc1c(C)nc(N)nc1N
Standard InChI: InChI=1S/C24H26N4O/c1-14(9-11-20-17(4)27-24(26)28-23(20)25)19-12-10-18(13-21(19)29-5)22-15(2)7-6-8-16(22)3/h6-8,10,12-14H,1-5H3,(H4,25,26,27,28)
Standard InChI Key: YFKWCAHJYXKVLT-UHFFFAOYSA-N
Associated Targets(Human)
Dihydrofolate reductase 3072 Activities
Associated Targets(non-human)
Bifunctional dihydrofolate reductase-thymidylate synthase 52 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: 386.50 | Molecular Weight (Monoisotopic): 386.2107 | AlogP: 4.40 | #Rotatable Bonds: 3 |
| Polar Surface Area: 87.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.29 | CX LogP: 5.17 | CX LogD: 4.92 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.65 | Np Likeness Score: -0.22 |
References
| 1. (2014) Heterocyclic analogs of propargyl-linked inhibitors of dihydrofolate reductase, |
Source
Source(1):