| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4649244
Max Phase: Preclinical
Molecular Formula: C24H39N3O6
Molecular Weight: 465.59
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C1/C=C/C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)O[C@@H]([C@H](C)C[C@@H](C)CCC)[C@H](OC)C(=O)N1
Standard InChI: InChI=1S/C24H39N3O6/c1-8-9-15(4)12-16(5)21-22(32-7)23(30)26-17(6)10-11-18(28)25-13-19(29)27-20(14(2)3)24(31)33-21/h10-11,14-16,20-22H,6,8-9,12-13H2,1-5,7H3,(H,25,28)(H,26,30)(H,27,29)/b11-10+/t15-,16+,20-,21-,22-/m0/s1
Standard InChI Key: KRASFEIPFGADRT-RHDNYFDQSA-N
Associated Targets(Human)
U-87 MG 3946 Activities
Huh-7 12904 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
A549 127892 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
CHO 4503 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cerebral cortex 16 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
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 |
|---|
Properties
| Molecular Weight: 465.59 | Molecular Weight (Monoisotopic): 465.2839 | AlogP: 1.83 | #Rotatable Bonds: 7 |
| Polar Surface Area: 122.83 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.12 | CX Basic pKa: | CX LogP: 2.20 | CX LogD: 2.20 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.49 | Np Likeness Score: 1.86 |
References
| 1. Torres JP, Lin Z, Fenton DS, Leavitt LU, Niu C, Lam PY, Robes JM, Peterson RT, Concepcion GP, Haygood MG, Olivera BM, Schmidt EW.. (2020) Boholamide A, an APD-Class, Hypoxia-Selective Cyclodepsipeptide., 83 (4): [PMID:32186874] [10.1021/acs.jnatprod.0c00038] |
Source
Source(1):