| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270910
Max Phase: Preclinical
Molecular Formula: C28H33N5O3
Molecular Weight: 487.60
Associated Items:
Representations
Canonical SMILES: CCCn1ncc2ccc(-c3cc(CO[C@](C)(CC)C(=O)O)nn3-c3ccccc3N3CCC3)cc21
Standard InChI: InChI=1S/C28H33N5O3/c1-4-13-32-25-16-20(11-12-21(25)18-29-32)26-17-22(19-36-28(3,5-2)27(34)35)30-33(26)24-10-7-6-9-23(24)31-14-8-15-31/h6-7,9-12,16-18H,4-5,8,13-15,19H2,1-3H3,(H,34,35)/t28-/m1/s1
Standard InChI Key: XCRNVUKNQCFNPU-MUUNZHRXSA-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: 487.60 | Molecular Weight (Monoisotopic): 487.2583 | AlogP: 5.28 | #Rotatable Bonds: 10 |
| Polar Surface Area: 85.41 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.11 | CX Basic pKa: 4.17 | CX LogP: 4.23 | CX LogD: 1.63 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.33 | Np Likeness Score: -1.06 |
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):