| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5209516
Max Phase: Preclinical
Molecular Formula: C22H32N12O2
Molecular Weight: 496.58
Associated Items:
Representations
Canonical SMILES: N=C(N)Nc1ccc(OC2CCCC(Oc3ccc(NC(=N)N)cc3NC(=N)N)C2)c(NC(=N)N)c1
Standard InChI: InChI=1S/C22H32N12O2/c23-19(24)31-11-4-6-17(15(8-11)33-21(27)28)35-13-2-1-3-14(10-13)36-18-7-5-12(32-20(25)26)9-16(18)34-22(29)30/h4-9,13-14H,1-3,10H2,(H4,23,24,31)(H4,25,26,32)(H4,27,28,33)(H4,29,30,34)
Standard InChI Key: KVRGRFSTRGEZGV-UHFFFAOYSA-N
Associated Targets(Human)
Furin 909 Activities
HT-1080 3966 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
RAW264.7 28094 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
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: 496.58 | Molecular Weight (Monoisotopic): 496.2771 | AlogP: 1.68 | #Rotatable Bonds: 8 |
| Polar Surface Area: 266.06 | Molecular Species: BASE | HBA: 6 | HBD: 12 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 16 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 10.07 | CX LogP: 0.39 | CX LogD: -7.06 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.19 | Np Likeness Score: -0.06 |
References
| 1. Osman EEA, Rehemtulla A, Neamati N.. (2022) Why All the Fury over Furin?, 65 (4.0): [PMID:34340303] [10.1021/acs.jmedchem.1c00518] |
Source
Source(1):