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ID: ALA5287927
Max Phase: Preclinical
Molecular Formula: C20H21N5S
Molecular Weight: 363.49
Associated Items:
Representations
Canonical SMILES: CCCn1c(SCCc2c[nH]c3ccccc23)nnc1-c1ccncc1
Standard InChI: InChI=1S/C20H21N5S/c1-2-12-25-19(15-7-10-21-11-8-15)23-24-20(25)26-13-9-16-14-22-18-6-4-3-5-17(16)18/h3-8,10-11,14,22H,2,9,12-13H2,1H3
Standard InChI Key: WMMBFERPFXHINR-UHFFFAOYSA-N
Associated Targets(Human)
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: 363.49 | Molecular Weight (Monoisotopic): 363.1518 | AlogP: 4.57 | #Rotatable Bonds: 7 |
| Polar Surface Area: 59.39 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.82 | CX LogP: 4.13 | CX LogD: 4.12 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.49 | Np Likeness Score: -1.77 |
References
| 1. Yakkala PA, Panda SR, Naidu VGM, Shafi S, Kamal A.. (2023) Pyridine-Based 1,2,4-Triazolo-Tethered Indole Conjugates Potentially Affecting TNKS and PI3K in Colorectal Cancer., 14 (3): [PMID:36923920] [10.1021/acsmedchemlett.2c00475] |
