| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA111037
Max Phase: Preclinical
Molecular Formula: C15H19N3O2S
Molecular Weight: 305.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2[nH]c3c(c2c1)CCN1OCSC[C@@H](N)C31
Standard InChI: InChI=1S/C15H19N3O2S/c1-19-9-2-3-13-11(6-9)10-4-5-18-15(14(10)17-13)12(16)7-21-8-20-18/h2-3,6,12,15,17H,4-5,7-8,16H2,1H3/t12-,15?/m1/s1
Standard InChI Key: MPFANRNNAVICML-KEKZHRQWSA-N
Associated Targets(Human)
MOLT-4F 93 Activities
MT4 17854 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 |
|---|
Molecule Features
| Natural Product: Yes | 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: 305.40 | Molecular Weight (Monoisotopic): 305.1198 | AlogP: 2.04 | #Rotatable Bonds: 1 |
| Polar Surface Area: 63.51 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.79 | CX LogP: 1.02 | CX LogD: -0.38 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.84 | Np Likeness Score: 0.89 |
References
| 1. Luo B, Song X.. (2021) A comprehensive overview of β-carbolines and its derivatives as anticancer agents., 224 [PMID:34332400] [10.1016/j.ejmech.2021.113688] |
Source
Source(1):