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ID: ALA1905338
Max Phase: Preclinical
Molecular Formula: C25H38O5
Molecular Weight: 418.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C2CCC3C4CCC5CC6(CCC5(C)C4C(=O)CC32C)OCCO6)OCCO1
Standard InChI: InChI=1S/C25H38O5/c1-22-8-9-25(29-12-13-30-25)14-16(22)4-5-17-18-6-7-20(24(3)27-10-11-28-24)23(18,2)15-19(26)21(17)22/h16-18,20-21H,4-15H2,1-3H3
Standard InChI Key: NHASKLPMEFJEDE-UHFFFAOYSA-N
Associated Targets(Human)
GMNN Tbio Geminin (128009 Activities)
GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)
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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)
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Associated Targets(non-human)
vpr Aberrant vpr protein (14595 Activities)
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Molecule Features
| Natural Product: Yes | 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: 418.57 | Molecular Weight (Monoisotopic): 418.2719 | AlogP: 4.33 | #Rotatable Bonds: 1 |
| Polar Surface Area: 53.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.79 | CX LogD: 3.79 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.63 | Np Likeness Score: 1.67 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):