ID: ALA364486
Chembl Id: CHEMBL364486
PubChem CID: 5473341
Max Phase: Preclinical
Molecular Formula: C16H13N3O2S
Molecular Weight: 311.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cn2c(/C=C3/C(=O)Nc4ccc(O)cc43)c(C)nc2s1
Standard InChI: InChI=1S/C16H13N3O2S/c1-8-7-19-14(9(2)17-16(19)22-8)6-12-11-5-10(20)3-4-13(11)18-15(12)21/h3-7,20H,1-2H3,(H,18,21)/b12-6+
Standard InChI Key: CEQJVCWHFSILSW-WUXMJOGZSA-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: 311.37 | Molecular Weight (Monoisotopic): 311.0728 | AlogP: 3.21 | #Rotatable Bonds: 1 |
| Polar Surface Area: 66.63 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.18 | CX Basic pKa: 4.49 | CX LogP: 2.48 | CX LogD: 2.47 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.54 | Np Likeness Score: -0.89 |
| 1. Andreani A, Granaiola M, Leoni A, Locatelli A, Morigi R, Rambaldi M, Garaliene V, Welsh W, Arora S, Farruggia G, Masotti L.. (2005) Antitumor activity of new substituted 3-(5-imidazo[2,1-b]thiazolylmethylene)-2-indolinones and study of their effect on the cell cycle., 48 (17): [PMID:16107161] [10.1021/jm050353e] |
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