| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4439563
Max Phase: Preclinical
Molecular Formula: C18H15ClN2O4
Molecular Weight: 358.78
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1c[nH]c2ccc(Cl)cc12
Standard InChI: InChI=1S/C18H15ClN2O4/c19-11-3-6-15-13(8-11)14(9-20-15)17(23)21-16(18(24)25)7-10-1-4-12(22)5-2-10/h1-6,8-9,16,20,22H,7H2,(H,21,23)(H,24,25)/t16-/m0/s1
Standard InChI Key: JTDQDYHYTWJLPP-INIZCTEOSA-N
Associated Targets(Human)
Na(+)/H(+) exchange regulatory cofactor NHE-RF1 41 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 358.78 | Molecular Weight (Monoisotopic): 358.0720 | AlogP: 2.95 | #Rotatable Bonds: 5 |
| Polar Surface Area: 102.42 | Molecular Species: ACID | HBA: 3 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.69 | CX Basic pKa: | CX LogP: 3.15 | CX LogD: -0.16 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.56 | Np Likeness Score: -0.39 |
References
| 1. Coluccia A, La Regina G, Naccarato V, Nalli M, Orlando V, Biagioni S, De Angelis ML, Baiocchi M, Gautier C, Gianni S, Di Pastena F, Di Magno L, Canettieri G, Coluccia AML, Silvestri R.. (2019) Drug Design and Synthesis of First in Class PDZ1 Targeting NHERF1 Inhibitors as Anticancer Agents., 10 (4): [PMID:30996786] [10.1021/acsmedchemlett.8b00532] |
Source
Source(1):