ID: ALA4097463
Cas Number: 25400-23-1
PubChem CID: 161491
Product Number: M333057, Order Now?
Max Phase: Preclinical
Molecular Formula: CH5AsO2
Molecular Weight: 123.97
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[As](O)O
Standard InChI: InChI=1S/CH5AsO2/c1-2(3)4/h3-4H,1H3
Standard InChI Key: OXBIRPQQKCQWGV-UHFFFAOYSA-N
Molfile:
RDKit 2D
4 3 0 0 0 0 0 0 0 0999 V2000
7.3258 -9.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0335 -9.1501 0.0000 As 0 0 0 0 0 3 0 0 0 0 0 0
8.7412 -9.5587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0335 -8.3329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| 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: 123.97 | Molecular Weight (Monoisotopic): 123.9506 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 1. Kim K, Kim JJ, Jung Y, Noh JY, Syed AS, Kim CY, Lee MY, Lim KM, Bae ON, Chung JH.. (2017) Cyclocurcumin, an Antivasoconstrictive Constituent of Curcuma longa (Turmeric)., 80 (1): [PMID:28068085] [10.1021/acs.jnatprod.6b00331] |
Source(1):