Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA55733
Max Phase: Preclinical
Molecular Formula: C24H37NO3
Molecular Weight: 387.56
Molecule Type: Small molecule
Associated Items:
ID: ALA55733
Max Phase: Preclinical
Molecular Formula: C24H37NO3
Molecular Weight: 387.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)CCC[C@@H](O)[C@@]12CCCC3C[C@@](OCc4ccccc4)(CCC31C)O2
Standard InChI: InChI=1S/C24H37NO3/c1-22-14-15-23(27-18-19-9-5-4-6-10-19)17-20(22)11-7-13-24(22,28-23)21(26)12-8-16-25(2)3/h4-6,9-10,20-21,26H,7-8,11-18H2,1-3H3/t20?,21-,22?,23-,24+/m1/s1
Standard InChI Key: XMSDBHLEKDPJQE-OOXWUXADSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 387.56 | Molecular Weight (Monoisotopic): 387.2773 | AlogP: 4.36 | #Rotatable Bonds: 8 |
Polar Surface Area: 41.93 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 13.97 | CX Basic pKa: 9.49 | CX LogP: 4.12 | CX LogD: 2.05 |
Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.72 | Np Likeness Score: 1.00 |
1. Schow S, Rossignol D, Lund A, Schnee M. (1997) Batrachotoxin binding site antagonists, 7 (2): [10.1016/S0960-894X(96)00596-3] |
Source(1):