| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5287094
Max Phase: Preclinical
Molecular Formula: C25H35N5O6
Molecular Weight: 501.58
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
Standard InChI: InChI=1S/C25H35N5O6/c1-4-14(2)21-25(36)28-18(12-16-7-9-17(31)10-8-16)23(34)27-15(3)22(33)26-13-20(32)30-11-5-6-19(30)24(35)29-21/h7-10,14-15,18-19,21,31H,4-6,11-13H2,1-3H3,(H,26,33)(H,27,34)(H,28,36)(H,29,35)/t14-,15-,18-,19-,21-/m0/s1
Standard InChI Key: SDGZZXJORBOMAI-QNVNORHNSA-N
Associated Targets(Human)
KB 17409 Activities
HL-60 67320 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Properties
| Molecular Weight: 501.58 | Molecular Weight (Monoisotopic): 501.2587 | AlogP: -0.42 | #Rotatable Bonds: 4 |
| Polar Surface Area: 156.94 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.47 | CX Basic pKa: | CX LogP: -0.29 | CX LogD: -0.30 |
| Aromatic Rings: 1 | Heavy Atoms: 36 | QED Weighted: 0.38 | Np Likeness Score: 1.41 |
References
| 1. Dahiya R, Dahiya S.. (2021) Natural bioeffective cyclooligopeptides from plant seeds of Annona genus., 214 [PMID:33540356] [10.1016/j.ejmech.2021.113221] |
Source
Source(1):