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ID: ALA3896732
Max Phase: Preclinical
Molecular Formula: C24H35NO4
Molecular Weight: 401.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@@H](CO)NC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12
Standard InChI: InChI=1S/C24H35NO4/c1-15(2)16-7-9-18-17(13-16)8-10-20-23(18,3)11-6-12-24(20,4)22(28)25-19(14-26)21(27)29-5/h7,9,13,15,19-20,26H,6,8,10-12,14H2,1-5H3,(H,25,28)/t19-,20-,23-,24-/m1/s1
Standard InChI Key: DPOHZJIFSSBODN-FAYOUJPWSA-N
Associated Targets(non-human)
Staphylococcus epidermidis 22802 Activities
Salmonella typhimurium 15756 Activities
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Staphylococcus aureus 210822 Activities
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Cutibacterium acnes 887 Activities
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Streptococcus mitis 390 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: 401.55 | Molecular Weight (Monoisotopic): 401.2566 | AlogP: 3.47 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.17 | CX Basic pKa: 0.22 | CX LogP: 4.31 | CX LogD: 4.31 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.74 | Np Likeness Score: 1.39 |
References
| 1. Helfenstein A, Vahermo M, Nawrot DA, Demirci F, İşcan G, Krogerus S, Yli-Kauhaluoma J, Moreira VM, Tammela P.. (2017) Antibacterial profiling of abietane-type diterpenoids., 25 (1): [PMID:27793449] [10.1016/j.bmc.2016.10.019] |
Source
Source(1):