Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5090012
Max Phase: Preclinical
Molecular Formula: C30H44FNO3
Molecular Weight: 485.68
Molecule Type: Unknown
Associated Items:
ID: ALA5090012
Max Phase: Preclinical
Molecular Formula: C30H44FNO3
Molecular Weight: 485.68
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C[C@H](CCC(=O)Nc1cccc(F)c1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C30H44FNO3/c1-18(7-10-27(35)32-21-6-4-5-20(31)17-21)23-8-9-24-28-25(12-14-30(23,24)3)29(2)13-11-22(33)15-19(29)16-26(28)34/h4-6,17-19,22-26,28,33-34H,7-16H2,1-3H3,(H,32,35)/t18-,19+,22-,23-,24+,25+,26-,28+,29+,30-/m1/s1
Standard InChI Key: GIHLUJNHXLAZMM-YBHFBBKBSA-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: Unknown | 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: 485.68 | Molecular Weight (Monoisotopic): 485.3305 | AlogP: 6.17 | #Rotatable Bonds: 5 |
Polar Surface Area: 69.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
#RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 13.65 | CX Basic pKa: | CX LogP: 5.29 | CX LogD: 5.29 |
Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.47 | Np Likeness Score: 1.11 |
1. Sharma SK, Yip C, Simon MP, Phan J, Abel-Santos E, Firestine SM.. (2021) Studies on the Importance of the 7α-, and 12α- hydroxyl groups of N-Aryl-3α,7α,12α-trihydroxy-5β-cholan-24-amides on their Antigermination Activity Against a Hypervirulent Strain of Clostridioides (Clostridium) difficile., 52 [PMID:34837818] [10.1016/j.bmc.2021.116503] |
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