ID: ALA4878588
PubChem CID: 164626656
Max Phase: Preclinical
Molecular Formula: C47H68N2O7
Molecular Weight: 773.07
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC1(C)CC[C@]2(C(=O)NCCCCCCNC(=O)Cc3cc(=O)oc4cc(O)ccc34)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Standard InChI: InChI=1S/C47H68N2O7/c1-42(2)18-20-47(41(55)49-23-11-9-8-10-22-48-38(52)24-29-25-39(53)56-35-26-30(50)12-13-31(29)35)21-19-45(6)32(33(47)27-42)14-15-37-44(5)28-34(51)40(54)43(3,4)36(44)16-17-46(37,45)7/h12-14,25-26,33-34,36-37,40,50-51,54H,8-11,15-24,27-28H2,1-7H3,(H,48,52)(H,49,55)/t33-,34+,36-,37+,40-,44-,45+,46+,47-/m0/s1
Standard InChI Key: SDWOYQCMOFFFTL-CGAVNQGDSA-N
Molfile:
RDKit 2D
59 65 0 0 0 0 0 0 0 0999 V2000
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8.5782 -21.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.4442 -21.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8578 -23.7523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5756 -22.5121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7316 -21.3022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | 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: 773.07 | Molecular Weight (Monoisotopic): 772.5027 | AlogP: 7.97 | #Rotatable Bonds: 10 |
| Polar Surface Area: 149.10 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.76 | CX Basic pKa: 0.75 | CX LogP: 6.55 | CX LogD: 6.40 |
| Aromatic Rings: 2 | Heavy Atoms: 56 | QED Weighted: 0.09 | Np Likeness Score: 1.75 |
| 1. Vega-Granados K, Medina-O'Donnell M, Rivas F, Reyes-Zurita FJ, Martinez A, Alvarez de Cienfuegos L, Lupiañez JA, Parra A.. (2021) Synthesis and Biological Activity of Triterpene-Coumarin Conjugates., 84 (5.0): [PMID:33956447] [10.1021/acs.jnatprod.1c00128] |
Source(1):