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ID: ALA3621643
Max Phase: Preclinical
Molecular Formula: C18H10Cl2FN5S
Molecular Weight: 418.28
Molecule Type: Small molecule
Associated Items:
ID: ALA3621643
Max Phase: Preclinical
Molecular Formula: C18H10Cl2FN5S
Molecular Weight: 418.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nn2c(-c3nc4cc(Cl)c(Cl)cc4[nH]3)c(-c3ccc(F)cc3)nc2s1
Standard InChI: InChI=1S/C18H10Cl2FN5S/c1-8-25-26-16(17-22-13-6-11(19)12(20)7-14(13)23-17)15(24-18(26)27-8)9-2-4-10(21)5-3-9/h2-7H,1H3,(H,22,23)
Standard InChI Key: XFMJUOIUEXGIEI-UHFFFAOYSA-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: 418.28 | Molecular Weight (Monoisotopic): 417.0018 | AlogP: 5.76 | #Rotatable Bonds: 2 |
Polar Surface Area: 58.87 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
#RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 10.21 | CX Basic pKa: 4.07 | CX LogP: 5.52 | CX LogD: 5.52 |
Aromatic Rings: 5 | Heavy Atoms: 27 | QED Weighted: 0.40 | Np Likeness Score: -1.82 |
1. Kamal A, Ponnampalli S, Vishnuvardhan MVPS, Rao MPN, Mullagiri K, Nayak VL, Chandrakant B. (2014) Synthesis of imidazothiadiazolebenzimidazole conjugates as mitochondrial apoptosis inducers, 5 (11): [10.1039/C4MD00219A] |
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