ID: ALA4096969
Cas Number: 7685-44-1
PubChem CID: 14044
Product Number: S161223, Order Now?
Max Phase: Preclinical
Molecular Formula: C5H9NO2
Molecular Weight: 115.13
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCC(N)C(=O)O
Standard InChI: InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)
Standard InChI Key: WNNNWFKQCKFSDK-UHFFFAOYSA-N
Molfile:
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
11.9888 -10.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2715 -11.7857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2725 -10.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9900 -9.7241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7042 -10.9583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5587 -10.5470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5601 -9.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8464 -9.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0
1 3 1 0
1 4 2 0
1 5 1 0
3 6 1 0
6 7 1 0
7 8 2 0
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| 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: 115.13 | Molecular Weight (Monoisotopic): 115.0633 | AlogP: -0.03 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.32 | Molecular Species: ZWITTERION | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.60 | CX Basic pKa: 9.48 | CX LogP: -2.18 | CX LogD: -2.18 |
| Aromatic Rings: ┄ | Heavy Atoms: 8 | QED Weighted: 0.51 | Np Likeness Score: 1.30 |
| 1. (2014) D-serine transporter inhibitors as pharmaceutical compositions for the treatment of central nervous system disorders, |
Source(1):