| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA399538
Max Phase: Preclinical
Molecular Formula: C18H24N4O
Molecular Weight: 312.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2
Standard InChI: InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t12?,13-,14+
Standard InChI Key: MFWNKCLOYSRHCJ-AGUYFDCRSA-N
Associated Targets(Human)
HET-1A 18 Activities
A549 127892 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Caco-2 12174 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ASPC1 1310 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PC-3 62116 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: 312.42 | Molecular Weight (Monoisotopic): 312.1950 | AlogP: 2.32 | #Rotatable Bonds: 2 |
| Polar Surface Area: 50.16 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.00 | CX LogP: 1.88 | CX LogD: 0.27 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.93 | Np Likeness Score: -1.06 |
References
| 1. Iwata M, Hirose L, Kohara H, Liao J, Sawada R, Akiyoshi S, Tani K, Yamanishi Y.. (2018) Pathway-Based Drug Repositioning for Cancers: Computational Prediction and Experimental Validation., 61 (21): [PMID:30371064] [10.1021/acs.jmedchem.8b01044] |
Source
Source(1):