| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4640246
Max Phase: Preclinical
Molecular Formula: C42H55N5O10
Molecular Weight: 789.93
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccc(OCC=C(C)C)cc2)C(=O)N(C)[C@@H](C)C(=O)O[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)O)C(=O)N1C
Standard InChI: InChI=1S/C42H55N5O10/c1-8-26(4)35-37(49)43-31(23-29-16-18-30(19-17-29)56-22-20-25(2)3)38(50)45(6)27(5)42(55)57-33(24-28-13-10-9-11-14-28)39(51)47-21-12-15-32(47)36(48)44-34(41(53)54)40(52)46(35)7/h9-11,13-14,16-20,26-27,31-35H,8,12,15,21-24H2,1-7H3,(H,43,49)(H,44,48)(H,53,54)/t26-,27-,31-,32-,33-,34-,35-/m0/s1
Standard InChI Key: DARMABFXDSAIRK-KZKZFMGMSA-N
Associated Targets(Human)
SU.86.86 120 Activities
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: 789.93 | Molecular Weight (Monoisotopic): 789.3949 | AlogP: 2.51 | #Rotatable Bonds: 10 |
| Polar Surface Area: 191.96 | Molecular Species: ACID | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 15 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.53 | CX Basic pKa: | CX LogP: 3.50 | CX LogD: 0.14 |
| Aromatic Rings: 2 | Heavy Atoms: 57 | QED Weighted: 0.18 | Np Likeness Score: 1.14 |
References
| 1. van Stuijvenberg J, Proksch P, Fritz G.. (2020) Targeting the DNA damage response (DDR) by natural compounds., 28 (4): [PMID:31980363] [10.1016/j.bmc.2019.115279] |
Source
Source(1):