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Trienomycin L
ID: ALA5275130
Chembl Id: CHEMBL5275130
Max Phase: Preclinical
Molecular Formula: C33H46N2O7
Molecular Weight: 582.74
Associated Items:
Names and Identifiers
Canonical SMILES: CO[C@H]1/C=C/C=C/C=C/C[C@H](O)[C@H](C)[C@@H](OC(=O)[C@@H](C)NC(=O)C(C)C)/C(C)=C\CCc2cc(O)cc(c2)NC(=O)C1
Standard InChI: InChI=1S/C33H46N2O7/c1-21(2)32(39)34-24(5)33(40)42-31-22(3)13-12-14-25-17-26(19-27(36)18-25)35-30(38)20-28(41-6)15-10-8-7-9-11-16-29(37)23(31)4/h7-11,13,15,17-19,21,23-24,28-29,31,36-37H,12,14,16,20H2,1-6H3,(H,34,39)(H,35,38)/b8-7+,11-9+,15-10+,22-13-/t23-,24+,28-,29-,31-/m0/s1
Standard InChI Key: UAZASPHMDRHWRO-UMHDIFAFSA-N
Alternative Forms
Associated Targets(Human)
HepG2 (196354 Activities)
PC-3 (62116 Activities)
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PANC-1 (6144 Activities)
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Capan-2 (270 Activities)
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BXPC-3 (2997 Activities)
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
| Molecular Weight: 582.74 | Molecular Weight (Monoisotopic): 582.3305 | AlogP: 4.76 | #Rotatable Bonds: 5 |
| Polar Surface Area: 134.19 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.32 | CX Basic pKa: ┄ | CX LogP: 4.74 | CX LogD: 4.73 |
| Aromatic Rings: 1 | Heavy Atoms: 42 | QED Weighted: 0.29 | Np Likeness Score: 1.69 |
References
| 1. Yang X, Wu W, Li H, Zhang M, Chu Z, Wang X, Sun P.. (2022) Natural occurrence, bioactivity, and biosynthesis of triene-ansamycins., 244 [PMID:36240545] [10.1016/j.ejmech.2022.114815] |
Source
Source(1):