| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276794
Chembl Id: CHEMBL5276794
Max Phase: Preclinical
Molecular Formula: C26H26N2O7
Molecular Weight: 478.50
Associated Items:
Names and Identifiers
Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCC(=O)OC(C)(C)C)ccc3nc2-1
Standard InChI: InChI=1S/C26H26N2O7/c1-5-26(32)18-10-20-22-15(11-28(20)23(30)17(18)12-34-24(26)31)8-14-9-16(6-7-19(14)27-22)33-13-21(29)35-25(2,3)4/h6-10,32H,5,11-13H2,1-4H3/t26-/m0/s1
Standard InChI Key: YYWVCJSEVJHHBW-SANMLTNESA-N
Alternative Forms
Associated Targets(Human)
Jurkat (10389 Activities)
HL-60 (67320 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DU-145 (51482 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HT-29 (80576 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HCT-116 (91556 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HepG2 (196354 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 |
|---|
H322 (48 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: | 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 |
|---|
Calculated Properties
| Molecular Weight: 478.50 | Molecular Weight (Monoisotopic): 478.1740 | AlogP: 2.80 | #Rotatable Bonds: 4 |
| Polar Surface Area: 116.95 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.69 | CX Basic pKa: 3.14 | CX LogP: 1.74 | CX LogD: 1.74 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.45 | Np Likeness Score: 0.46 |
References
| 1. Khaiwa N, Maarouf NR, Darwish MH, Alhamad DWM, Sebastian A, Hamad M, Omar HA, Orive G, Al-Tel TH.. (2021) Camptothecin's journey from discovery to WHO Essential Medicine: Fifty years of promise., 223 [PMID:34175539] [10.1016/j.ejmech.2021.113639] |
Source
Source(1):