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MICROLOBIDENE
ID: ALA270298
Max Phase: Preclinical
Molecular Formula: C24H30O4
Molecular Weight: 382.50
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): microlobidene
Synonyms from Alternative Forms(1):
Canonical SMILES: C[C@H]1CC=C2[C@H](CC[C@H](O)C2(C)C)[C@@]1(C)COc1ccc2ccc(=O)oc2c1
Standard InChI: InChI=1S/C24H30O4/c1-15-5-9-18-19(10-11-21(25)23(18,2)3)24(15,4)14-27-17-8-6-16-7-12-22(26)28-20(16)13-17/h6-9,12-13,15,19,21,25H,5,10-11,14H2,1-4H3/t15-,19-,21-,24-/m0/s1
Standard InChI Key: LTXNTWWWHIQHCN-ORFALQEDSA-N
Associated Targets(Human)
HeLa 62764 Activities
Associated Targets(non-human)
rhinovirus A16 69 Activities
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Human rhinovirus 1A 153 Activities
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rhinovirus B14 1052 Activities
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rhinovirus A2 409 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: 382.50 | Molecular Weight (Monoisotopic): 382.2144 | AlogP: 4.94 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.36 | CX LogD: 4.36 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.60 | Np Likeness Score: 2.22 |
References
| 1. Rollinger JM, Steindl TM, Schuster D, Kirchmair J, Anrain K, Ellmerer EP, Langer T, Stuppner H, Wutzler P, Schmidtke M.. (2008) Structure-based virtual screening for the discovery of natural inhibitors for human rhinovirus coat protein., 51 (4): [PMID:18247552] [10.1021/jm701494b] |
Source
Source(1):