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ID: ALA1443623
Max Phase: Preclinical
Molecular Formula: C29H33N7
Molecular Weight: 479.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(C(c2ccccc2)N2CCN(C(c3ccccn3)c3nnnn3C3CCCC3)CC2)cc1
Standard InChI: InChI=1S/C29H33N7/c1-3-11-23(12-4-1)27(24-13-5-2-6-14-24)34-19-21-35(22-20-34)28(26-17-9-10-18-30-26)29-31-32-33-36(29)25-15-7-8-16-25/h1-6,9-14,17-18,25,27-28H,7-8,15-16,19-22H2
Standard InChI Key: SIWYSFHQVUAXRH-UHFFFAOYSA-N
Associated Targets(Human)
Plectin 458 Activities
DNA polymerase iota 116820 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 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
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Properties
| Molecular Weight: 479.63 | Molecular Weight (Monoisotopic): 479.2797 | AlogP: 4.68 | #Rotatable Bonds: 7 |
| Polar Surface Area: 62.97 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.36 | CX LogP: 5.18 | CX LogD: 4.90 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.38 | Np Likeness Score: -1.44 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):