ID: ALA77259
Chembl Id: CHEMBL77259
Cas Number: 104267-73-4
PubChem CID: 190791
Max Phase: Preclinical
Molecular Formula: C20H15N3O7
Molecular Weight: 409.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])c(O)ccc3nc2-1
Standard InChI: InChI=1S/C20H15N3O7/c1-2-20(27)12-6-14-16-9(7-22(14)18(25)11(12)8-30-19(20)26)5-10-13(21-16)3-4-15(24)17(10)23(28)29/h3-6,24,27H,2,7-8H2,1H3/t20-/m0/s1
Standard InChI Key: DTZABKRGTMUGCV-FQEVSTJZSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 409.35 | Molecular Weight (Monoisotopic): 409.0910 | AlogP: 1.69 | #Rotatable Bonds: 2 |
| Polar Surface Area: 144.79 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.85 | CX Basic pKa: 0.60 | CX LogP: 0.86 | CX LogD: 0.21 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.29 | Np Likeness Score: 0.83 |
| 1. Wani MC, Nicholas AW, Wall ME.. (1986) Plant antitumor agents. 23. Synthesis and antileukemic activity of camptothecin analogues., 29 (11): [PMID:3783593] [10.1021/jm00161a035] |
Source(1):
