| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267318
Max Phase: Preclinical
Molecular Formula: C27H31N3O4
Molecular Weight: 461.56
Associated Items:
Representations
Canonical SMILES: CC[C@@](C)(OCc1cc(-c2cccc(OC3CC3)c2)n(-c2ccccc2N2CCC2)n1)C(=O)O
Standard InChI: InChI=1S/C27H31N3O4/c1-3-27(2,26(31)32)33-18-20-17-25(19-8-6-9-22(16-19)34-21-12-13-21)30(28-20)24-11-5-4-10-23(24)29-14-7-15-29/h4-6,8-11,16-17,21H,3,7,12-15,18H2,1-2H3,(H,31,32)/t27-/m1/s1
Standard InChI Key: OCQXTRMPQSQDAK-HHHXNRCGSA-N
Associated Targets(Human)
Monocarboxylate transporter 4 196 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 461.56 | Molecular Weight (Monoisotopic): 461.2315 | AlogP: 5.06 | #Rotatable Bonds: 10 |
| Polar Surface Area: 76.82 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.04 | CX Basic pKa: 4.13 | CX LogP: 4.14 | CX LogD: 1.56 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.45 | Np Likeness Score: -0.48 |
References
| 1. Puri S, Juvale K.. (2020) Monocarboxylate transporter 1 and 4 inhibitors as potential therapeutics for treating solid tumours: A review with structure-activity relationship insights., 199 [PMID:32388280] [10.1016/j.ejmech.2020.112393] |
Source
Source(1):