ID: ALA5175596
Chembl Id: CHEMBL5175596
PubChem CID: 168276114
Max Phase: Preclinical
Molecular Formula: C30H39NO5
Molecular Weight: 493.64
Associated Items:
Canonical SMILES: C[C@@H]1C[C@H](C)[C@H]2[C@H]3Oc4ccc(cc4)C[C@]4(O)C/C(=C(/O)[C@H]5[C@H](C)[C@H]6O[C@@]6(C)[C@H]([C@H]35)[C@]2(C)C1)C(=O)N4
Standard InChI: InChI=1S/C30H39NO5/c1-14-10-15(2)22-24-21-20(16(3)26-29(5,36-26)25(21)28(22,4)11-14)23(32)19-13-30(34,31-27(19)33)12-17-6-8-18(35-24)9-7-17/h6-9,14-16,20-22,24-26,32,34H,10-13H2,1-5H3,(H,31,33)/b23-19-/t14-,15+,16+,20+,21+,22+,24+,25-,26-,28-,29+,30+/m1/s1
Standard InChI Key: VZYOGXGVEZZUCQ-PCWCUZKESA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 493.64 | Molecular Weight (Monoisotopic): 493.2828 | AlogP: 4.37 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 91.32 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.63 | CX Basic pKa: ┄ | CX LogP: 3.52 | CX LogD: 3.52 |
| Aromatic Rings: 1 | Heavy Atoms: 36 | QED Weighted: 0.47 | Np Likeness Score: 2.30 |
| 1. Yao FH, Liang X, Lu XH, Cheng X, Luo LX, Qi SH.. (2022) Pyrrospirones K-Q, Decahydrofluorene-Class Alkaloids from the Marine-Derived Fungus Penicillium sp. SCSIO 41512., 85 (8.0): [PMID:35930265] [10.1021/acs.jnatprod.2c00473] |
Source(1):
