| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4166562
Max Phase: Preclinical
Molecular Formula: C18H15N5O2
Molecular Weight: 333.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc(N=[N+]=[N-])cc3)C1=N2
Standard InChI: InChI=1S/C18H15N5O2/c1-11-2-7-15-14(10-11)16(24)18(25)8-9-23(17(18)20-15)13-5-3-12(4-6-13)21-22-19/h2-7,10,25H,8-9H2,1H3/t18-/m1/s1
Standard InChI Key: BJOZZMIAIXTDEI-GOSISDBHSA-N
Associated Targets(non-human)
MYH4 Myosin-4 (4 Activities)
mhcA Myosin-2 heavy chain (9 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 333.35 | Molecular Weight (Monoisotopic): 333.1226 | AlogP: 3.80 | #Rotatable Bonds: 2 |
| Polar Surface Area: 101.66 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.54 | CX Basic pKa: 2.59 | CX LogP: 3.30 | CX LogD: 3.19 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.51 | Np Likeness Score: 0.05 |
References
| 1. Roman BI, Verhasselt S, Stevens CV.. (2018) Medicinal Chemistry and Use of Myosin II Inhibitor ( S)-Blebbistatin and Its Derivatives., 61 (21): [PMID:29878759] [10.1021/acs.jmedchem.8b00503] |
Source
Source(1):