| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5288738
Chembl Id: CHEMBL5288738
Max Phase: Preclinical
Molecular Formula: C29H31N3O8
Molecular Weight: 549.58
Associated Items:
Names and Identifiers
Canonical SMILES: CCc1c2c(nc3ccc(OC(=O)NC(CC(C)C)C(=O)O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
Standard InChI: InChI=1S/C29H31N3O8/c1-5-16-17-10-15(40-28(37)31-22(26(34)35)9-14(3)4)7-8-21(17)30-24-18(16)12-32-23(24)11-20-19(25(32)33)13-39-27(36)29(20,38)6-2/h7-8,10-11,14,22,38H,5-6,9,12-13H2,1-4H3,(H,31,37)(H,34,35)/t22?,29-/m0/s1
Standard InChI Key: ZZDNZXXEDKNHBZ-JKDDQTOVSA-N
Alternative Forms
Associated Targets(Human)
K562 (73714 Activities)
SK-OV-3 (52876 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SW 1116 (147 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
U-251 (51189 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: 549.58 | Molecular Weight (Monoisotopic): 549.2111 | AlogP: 3.23 | #Rotatable Bonds: 7 |
| Polar Surface Area: 157.05 | Molecular Species: ACID | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.35 | CX Basic pKa: 3.99 | CX LogP: 2.18 | CX LogD: -0.39 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.29 | Np Likeness Score: 0.65 |
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):