| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1916340
Max Phase: Preclinical
Molecular Formula: C22H43N3O20P4S
Molecular Weight: 825.55
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Biotinylated Dmyo- inositol 1,3,4,5-tetrakisphosphate
Synonyms from Alternative Forms(1):
Canonical SMILES: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCCOP(=O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O
Standard InChI: InChI=1S/C22H43N3O20P4S/c26-14(8-4-3-7-13-15-12(11-50-13)24-22(29)25-15)23-9-5-1-2-6-10-41-49(39,40)45-18-16(27)19(42-46(30,31)32)21(44-48(36,37)38)20(17(18)28)43-47(33,34)35/h12-13,15-21,27-28H,1-11H2,(H,23,26)(H,39,40)(H2,24,25,29)(H2,30,31,32)(H2,33,34,35)(H2,36,37,38)/t12-,13-,15-,16-,17-,18-,19+,20-,21-/m0/s1
Standard InChI Key: RJXBLUZDTDSCBC-ZZGUJYOASA-N
Associated Targets(Human)
PLCD1 Tchem Phospholipase C-delta-1 (1 Activities)
Associated Targets(non-human)
Cyth3 Cytohesin-3 (5 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Plcd1 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase delta-1 (5 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: 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: 825.55 | Molecular Weight (Monoisotopic): 825.1111 | AlogP: -0.94 | #Rotatable Bonds: 21 |
| Polar Surface Area: 366.73 | Molecular Species: ACID | HBA: 14 | HBD: 12 |
| #RO5 Violations: 3 | HBA (Lipinski): 23 | HBD (Lipinski): 12 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.38 | CX Basic pKa: 6.32 | CX LogP: -2.87 | CX LogD: -16.55 |
| Aromatic Rings: 0 | Heavy Atoms: 50 | QED Weighted: 0.04 | Np Likeness Score: 0.38 |
References
| 1. Anraku K, Inoue T, Sugimoto K, Kudo K, Okamoto Y, Morii T, Mori Y, Otsuka M.. (2011) Design and synthesis of biotinylated inositol 1,3,4,5-tetrakisphosphate targeting Grp1 pleckstrin homology domain., 19 (22): [PMID:21996606] [10.1016/j.bmc.2011.09.035] |
Source
Source(1):