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ID: ALA5290278
Max Phase: Preclinical
Molecular Formula: C21H15BrClN5OS
Molecular Weight: 500.81
Associated Items:
ID: ALA5290278
Max Phase: Preclinical
Molecular Formula: C21H15BrClN5OS
Molecular Weight: 500.81
Associated Items:
Canonical SMILES: Cn1cc(-c2cc(/N=C3/NC(=O)CS3)n(-c3cccc(Cl)c3)n2)c2cc(Br)ccc21
Standard InChI: InChI=1S/C21H15BrClN5OS/c1-27-10-16(15-7-12(22)5-6-18(15)27)17-9-19(24-21-25-20(29)11-30-21)28(26-17)14-4-2-3-13(23)8-14/h2-10H,11H2,1H3,(H,24,25,29)
Standard InChI Key: OBMCGOBTQZHKOP-UHFFFAOYSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | 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: 500.81 | Molecular Weight (Monoisotopic): 498.9869 | AlogP: 5.30 | #Rotatable Bonds: 3 |
Polar Surface Area: 64.21 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
#RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 7.57 | CX Basic pKa: 0.80 | CX LogP: 5.69 | CX LogD: 5.46 |
Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.42 | Np Likeness Score: -1.47 |
1. Soni JP, Chilvery S, Sharma A, Reddy GN, Godugu C, Shankaraiah N.. (2023) Design, synthesis and in vitro cytotoxicity evaluation of indolo-pyrazoles grafted with thiazolidinone as tubulin polymerization inhibitors., 14 (3): [PMID:36970141] [10.1039/d2md00442a] |
Source(1):