ID: ALA4557711
PubChem CID: 155554586
Max Phase: Preclinical
Molecular Formula: C46H75N7O11
Molecular Weight: 902.14
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCCCCCCCC[C@@H](C)[C@@H]1CC(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O1
Standard InChI: InChI=1S/C46H75N7O11/c1-8-10-11-12-13-14-15-16-17-18-28(4)36-26-38(57)52-40(31(7)54)45(62)49-29(5)41(58)48-30(6)42(59)50-34(23-24-37(47)56)43(60)51-35(25-32-19-21-33(55)22-20-32)44(61)53-39(27(3)9-2)46(63)64-36/h19-22,27-31,34-36,39-40,54-55H,8-18,23-26H2,1-7H3,(H2,47,56)(H,48,58)(H,49,62)(H,50,59)(H,51,60)(H,52,57)(H,53,61)/t27-,28+,29-,30+,31-,34-,35+,36-,39-,40-/m0/s1
Standard InChI Key: ACZADZDITGHQQJ-IGHHGHRLSA-N
Molfile:
RDKit 2D
64 65 0 0 0 0 0 0 0 0999 V2000
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M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 902.14 | Molecular Weight (Monoisotopic): 901.5525 | AlogP: 2.45 | #Rotatable Bonds: 19 |
| Polar Surface Area: 284.45 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 9 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.50 | CX Basic pKa: ┄ | CX LogP: 3.29 | CX LogD: 3.28 |
| Aromatic Rings: 1 | Heavy Atoms: 64 | QED Weighted: 0.07 | Np Likeness Score: 1.35 |
| 1. Li SJ, Zhang X, Wang XH, Zhao CQ.. (2018) Novel natural compounds from endophytic fungi with anticancer activity., 156 [PMID:30015071] [10.1016/j.ejmech.2018.07.015] |
Source(1):