ID: ALA5277116
Chembl Id: CHEMBL5277116
Max Phase: Preclinical
Molecular Formula: C14H21ClIN5O
Molecular Weight: 309.80
Associated Items:
Canonical SMILES: COCC1CN=C(N2CCN(c3ccncc3Cl)CC2)N1.I
Standard InChI: InChI=1S/C14H20ClN5O.HI/c1-21-10-11-8-17-14(18-11)20-6-4-19(5-7-20)13-2-3-16-9-12(13)15;/h2-3,9,11H,4-8,10H2,1H3,(H,17,18);1H
Standard InChI Key: PAIRPSCJNOFAPE-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 309.80 | Molecular Weight (Monoisotopic): 309.1356 | AlogP: 0.83 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.99 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 11.73 | CX LogP: 0.77 | CX LogD: -1.74 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.90 | Np Likeness Score: -0.63 |
| 1. Müller J, Klein R, Tarkhanova O, Gryniukova A, Borysko P, Merkl S, Ruf M, Neumann A, Gastreich M, Moroz YS, Klebe G, Glinca S.. (2022) Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces., 65 (23.0): [PMID:36069712] [10.1021/acs.jmedchem.2c00813] |
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