| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA104909
Max Phase: Preclinical
Molecular Formula: C27H27N3O7
Molecular Weight: 505.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCCNC(=O)C4CCCO4)ccc3nc2-1
Standard InChI: InChI=1S/C27H27N3O7/c1-2-27(34)19-12-21-23-16(13-30(21)25(32)18(19)14-37-26(27)33)10-15-11-17(5-6-20(15)29-23)35-9-7-28-24(31)22-4-3-8-36-22/h5-6,10-12,22,34H,2-4,7-9,13-14H2,1H3,(H,28,31)
Standard InChI Key: ZBXOLGFWYUCMCB-UHFFFAOYSA-N
Associated Targets(Human)
KB (17409 Activities)
HCT-116 (91556 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MCF7 (126967 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
L1210 (27553 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
L1210/Adr (18 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: Small molecule | 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: 505.53 | Molecular Weight (Monoisotopic): 505.1849 | AlogP: 1.75 | #Rotatable Bonds: 6 |
| Polar Surface Area: 128.98 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.71 | CX Basic pKa: 3.15 | CX LogP: 0.53 | CX LogD: 0.53 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.30 | Np Likeness Score: 0.35 |
References
| 1. Zhao R, Oreski B, Lown J. (1995) Synthesis and antitumor activity of camptothecin derivatives bearing five-membered heterocycle containing 10-substituents, 5 (24): [10.1016/0960-894X(95)00538-5] |
Source
Source(1):