ID: ALA3213660
Chembl Id: CHEMBL3213660
PubChem CID: 135498044
Max Phase: Preclinical
Molecular Formula: C23H21N3O2S
Molecular Weight: 403.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(/C=N/c2sc3c(c2C#N)CCN(Cc2ccccc2)C3)c(O)c1
Standard InChI: InChI=1S/C23H21N3O2S/c1-28-18-8-7-17(21(27)11-18)13-25-23-20(12-24)19-9-10-26(15-22(19)29-23)14-16-5-3-2-4-6-16/h2-8,11,13,27H,9-10,14-15H2,1H3/b25-13+
Standard InChI Key: ILZNBVVKQJQTCX-DHRITJCHSA-N
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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 |
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| Molecular Weight: 403.51 | Molecular Weight (Monoisotopic): 403.1354 | AlogP: 4.64 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.85 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.93 | CX Basic pKa: 6.89 | CX LogP: 4.70 | CX LogD: 4.78 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.63 | Np Likeness Score: -1.39 |
| 1. PubChem BioAssay data set, |
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