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ID: ALA1589659
Max Phase: Preclinical
Molecular Formula: C23H24ClN5O2
Molecular Weight: 437.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)[C@@H]1CCCN1Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn12
Standard InChI: InChI=1S/C23H24ClN5O2/c24-17-7-8-20-26-21(23(31)28-11-9-15-4-1-2-5-16(15)12-28)19(29(20)13-17)14-27-10-3-6-18(27)22(25)30/h1-2,4-5,7-8,13,18H,3,6,9-12,14H2,(H2,25,30)/t18-/m0/s1
Standard InChI Key: HPWYLAMWKCTXEA-SFHVURJKSA-N
Associated Targets(Human)
KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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Associated Targets(non-human)
mex-5 Zinc finger protein mex-5 (1676 Activities)
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pos-1 Cytoplasmic zinc-finger protein (1690 Activities)
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Plasmodium falciparum (966862 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 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: 437.93 | Molecular Weight (Monoisotopic): 437.1619 | AlogP: 2.64 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.38 | CX LogP: 1.96 | CX LogD: 1.96 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.68 | Np Likeness Score: -1.86 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):