ID: ALA4636594
Chembl Id: CHEMBL4636594
PubChem CID: 156011237
Max Phase: Preclinical
Molecular Formula: C29H37NO3
Molecular Weight: 447.62
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC1=CCC[C@H]2[C@@](C)(CC3=C(O)C(=O)C=C(NCCc4ccccc4)C3=O)[C@@H](C)CC[C@@]12C
Standard InChI: InChI=1S/C29H37NO3/c1-19-9-8-12-25-28(19,3)15-13-20(2)29(25,4)18-22-26(32)23(17-24(31)27(22)33)30-16-14-21-10-6-5-7-11-21/h5-7,9-11,17,20,25,30,33H,8,12-16,18H2,1-4H3/t20-,25+,28-,29-/m0/s1
Standard InChI Key: ZRZRJHAYWIOCML-JJOWMTMRSA-N
| 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: 447.62 | Molecular Weight (Monoisotopic): 447.2773 | AlogP: 5.86 | #Rotatable Bonds: 6 |
| Polar Surface Area: 66.40 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.18 | CX Basic pKa: ┄ | CX LogP: 6.01 | CX LogD: 4.76 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.42 | Np Likeness Score: 2.32 |
| 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] |
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