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ID: ALA1435040
Max Phase: Preclinical
Molecular Formula: C25H33N3O3S
Molecular Weight: 455.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCC1(N2CCCCC2)CCCCC1)c1cccc(NS(=O)(=O)c2ccccc2)c1
Standard InChI: InChI=1S/C25H33N3O3S/c29-24(26-20-25(15-6-2-7-16-25)28-17-8-3-9-18-28)21-11-10-12-22(19-21)27-32(30,31)23-13-4-1-5-14-23/h1,4-5,10-14,19,27H,2-3,6-9,15-18,20H2,(H,26,29)
Standard InChI Key: NEWRCPYUHOCCFK-UHFFFAOYSA-N
Associated Targets(Human)
POLI Tchem DNA polymerase iota (116820 Activities)
Associated Targets(non-human)
Streptococcus (3973 Activities)
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Streptococcus sp. 'group A' (3417 Activities)
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ska Streptokinase A (5805 Activities)
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Plasmodium falciparum (966862 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: 455.62 | Molecular Weight (Monoisotopic): 455.2243 | AlogP: 4.41 | #Rotatable Bonds: 7 |
| Polar Surface Area: 78.51 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.78 | CX Basic pKa: 9.43 | CX LogP: 3.00 | CX LogD: 2.42 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.65 | Np Likeness Score: -1.42 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):