ID: ALA1231377
Max Phase: Preclinical
Molecular Formula: C18H16N2O2
Molecular Weight: 292.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc2c(c1)N=C1N(c3ccccc3)CC[C@@]1(O)C2=O
Standard InChI: InChI=1S/C18H16N2O2/c1-12-7-8-14-15(11-12)19-17-18(22,16(14)21)9-10-20(17)13-5-3-2-4-6-13/h2-8,11,22H,9-10H2,1H3/t18-/m1/s1
Standard InChI Key: KAJFGRLMKVNMLH-GOSISDBHSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 292.34 | Molecular Weight (Monoisotopic): 292.1212 | AlogP: 2.86 | #Rotatable Bonds: 1 |
| Polar Surface Area: 52.90 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.55 | CX Basic pKa: 2.35 | CX LogP: 2.88 | CX LogD: 2.88 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.88 | Np Likeness Score: 0.16 |
| 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] |
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