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ID: ALA5179862
Max Phase: Preclinical
Molecular Formula: C16H18N4S
Molecular Weight: 298.42
Associated Items:
Representations
Canonical SMILES: CCCCCSc1ncc2cc3cnccc3c(N)c2n1
Standard InChI: InChI=1S/C16H18N4S/c1-2-3-4-7-21-16-19-10-12-8-11-9-18-6-5-13(11)14(17)15(12)20-16/h5-6,8-10H,2-4,7,17H2,1H3
Standard InChI Key: MRMKJIKGYJEJID-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-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 |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
Molecular Weight: 298.42 | Molecular Weight (Monoisotopic): 298.1252 | AlogP: 4.04 | #Rotatable Bonds: 5 |
Polar Surface Area: 64.69 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 4.70 | CX LogP: 3.34 | CX LogD: 3.34 |
Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.25 | Np Likeness Score: -0.85 |
References
1. Zeinyeh W, Esvan YJ, Josselin B, Defois M, Baratte B, Knapp S, Chaikuad A, Anizon F, Giraud F, Ruchaud S, Moreau P.. (2022) Synthesis and biological evaluation of Haspin inhibitors: Kinase inhibitory potency and cellular activity., 236 [PMID:35447555] [10.1016/j.ejmech.2022.114369] |