Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA554802
Max Phase: Preclinical
Molecular Formula: C56H109NO14
Molecular Weight: 1020.48
Molecule Type: Small molecule
Associated Items:
ID: ALA554802
Max Phase: Preclinical
Molecular Formula: C56H109NO14
Molecular Weight: 1020.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Standard InChI: InChI=1S/C56H109NO14/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-47(61)57-43(48(62)44(60)38-36-34-32-30-28-16-14-12-10-8-6-4-2)42-68-56-54(52(66)50(64)46(41-59)70-56)71-55-53(67)51(65)49(63)45(40-58)69-55/h43-46,48-56,58-60,62-67H,3-42H2,1-2H3,(H,57,61)/t43-,44+,45+,46+,48-,49-,50-,51-,52-,53+,54+,55+,56-/m0/s1
Standard InChI Key: QGNQKNUFWVVKJF-ZRFVMKQHSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 1020.48 | Molecular Weight (Monoisotopic): 1019.7848 | AlogP: | #Rotatable Bonds: |
Polar Surface Area: | Molecular Species: | HBA: | HBD: |
#RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
1. Veerapen N, Brigl M, Garg S, Cerundolo V, Cox LR, Brenner MB, Besra GS.. (2009) Synthesis and biological activity of alpha-galactosyl ceramide KRN7000 and galactosyl (alpha1-->2) galactosyl ceramide., 19 (15): [PMID:19502056] [10.1016/j.bmcl.2009.05.095] |
Source(1):