| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5204471
Max Phase: Preclinical
Molecular Formula: C18H29N7O3
Molecular Weight: 391.48
Associated Items:
Representations
Canonical SMILES: CC(C)CCn1c(CN2CCN(C(N)=O)CC2)nc2c1c(=O)n(C)c(=O)n2C
Standard InChI: InChI=1S/C18H29N7O3/c1-12(2)5-6-25-13(11-23-7-9-24(10-8-23)17(19)27)20-15-14(25)16(26)22(4)18(28)21(15)3/h12H,5-11H2,1-4H3,(H2,19,27)
Standard InChI Key: YDUDYCPVBHZBAM-UHFFFAOYSA-N
Associated Targets(Human)
Aldehyde dehydrogenase 1A1 77053 Activities
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 |
|---|
Properties
| Molecular Weight: 391.48 | Molecular Weight (Monoisotopic): 391.2332 | AlogP: -0.32 | #Rotatable Bonds: 5 |
| Polar Surface Area: 111.39 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.49 | CX LogP: -0.18 | CX LogD: -0.18 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.75 | Np Likeness Score: -1.62 |
References
| 1. Li B, Yang K, Liang D, Jiang C, Ma Z.. (2021) Discovery and development of selective aldehyde dehydrogenase 1A1 (ALDH1A1) inhibitors., 209 [PMID:33328099] [10.1016/j.ejmech.2020.112940] |
Source
Source(1):