| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CESPITULACTAM G
ID: ALA438341
Max Phase: Preclinical
Molecular Formula: C22H33NO3
Molecular Weight: 359.51
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Cespitulactam G
Synonyms from Alternative Forms(1):
Canonical SMILES: C=C1CC[C@@H]2CCC3=C(C2(C)C)[C@@](O)(C/C(C)=C/[C@@H](O)C1)N(CC)C3=O
Standard InChI: InChI=1S/C22H33NO3/c1-6-23-20(25)18-10-9-16-8-7-14(2)11-17(24)12-15(3)13-22(23,26)19(18)21(16,4)5/h12,16-17,24,26H,2,6-11,13H2,1,3-5H3/b15-12+/t16-,17+,22+/m1/s1
Standard InChI Key: QVSCVFBZASTJAJ-ZFZHFZBNSA-N
Associated Targets(Human)
KB 17409 Activities
Associated Targets(non-human)
L1210 27553 Activities
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Trichophyton benhamiae 1686 Activities
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Staphylococcus aureus 210822 Activities
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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: 359.51 | Molecular Weight (Monoisotopic): 359.2460 | AlogP: 3.71 | #Rotatable Bonds: 1 |
| Polar Surface Area: 60.77 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.40 | CX Basic pKa: 0.47 | CX LogP: 2.96 | CX LogD: 2.96 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.70 | Np Likeness Score: 2.63 |
References
| 1. Shen YC, Cheng YB, Kobayashi J, Kubota T, Takahashi Y, Mikami Y, Ito J, Lin YS.. (2007) Nitrogen-containing verticillene diterpenoids from the Taiwanese soft coral Cespitularia taeniata., 70 (12): [PMID:18052327] [10.1021/np078011u] |
Source
Source(1):