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ID: ALA3634370
Max Phase: Preclinical
Molecular Formula: C25H21N3O2S
Molecular Weight: 427.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1cc(/C=N/Nc2nc3ccccc3s2)cc(/C=C/C(=O)c2ccccc2)c1O
Standard InChI: InChI=1S/C25H21N3O2S/c1-2-18-14-17(16-26-28-25-27-21-10-6-7-11-23(21)31-25)15-20(24(18)30)12-13-22(29)19-8-4-3-5-9-19/h3-16,30H,2H2,1H3,(H,27,28)/b13-12+,26-16+
Standard InChI Key: LSGZWVLVBKKRSF-XURMGDGOSA-N
Associated Targets(non-human)
Brugia malayi 1377 Activities
Vero 26788 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: 427.53 | Molecular Weight (Monoisotopic): 427.1354 | AlogP: 5.91 | #Rotatable Bonds: 7 |
| Polar Surface Area: 74.58 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.75 | CX Basic pKa: 5.37 | CX LogP: 7.20 | CX LogD: 7.14 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.17 | Np Likeness Score: -1.18 |
References
| 1. Sashidhara KV, Avula SR, Doharey PK, Singh LR, Balaramnavar VM, Gupta J, Misra-Bhattacharya S, Rathaur S, Saxena AK, Saxena JK.. (2015) Designing, synthesis of selective and high-affinity chalcone-benzothiazole hybrids as Brugia malayi thymidylate kinase inhibitors: In vitro validation and docking studies., 103 [PMID:26383126] [10.1016/j.ejmech.2015.09.004] |
Source
Source(1):