| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA487793
Max Phase: Preclinical
Molecular Formula: C22H26ClNO4
Molecular Weight: 403.91
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 8-O-Methylsclerotiorinamine
Synonyms from Alternative Forms(1):
Canonical SMILES: CCC(C)/C=C(C)/C=C/c1cc2c(cn1)=C(OC)[C@@](C)(OC(C)=O)C(=O)C=2Cl
Standard InChI: InChI=1S/C22H26ClNO4/c1-7-13(2)10-14(3)8-9-16-11-17-18(12-24-16)21(27-6)22(5,28-15(4)25)20(26)19(17)23/h8-13H,7H2,1-6H3/b9-8+,14-10+/t13?,22-/m0/s1
Standard InChI Key: XEYGOCHZSYIFRN-BEFCGSBYSA-N
Associated Targets(Human)
Growth factor receptor-bound protein 2 663 Activities
Associated Targets(non-human)
Growth factor receptor-bound protein 2 49 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
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: 403.91 | Molecular Weight (Monoisotopic): 403.1550 | AlogP: 3.09 | #Rotatable Bonds: 6 |
| Polar Surface Area: 65.49 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.70 | CX LogP: 3.46 | CX LogD: 3.46 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.54 | Np Likeness Score: 1.97 |
References
| 1. Nam JY, Kim HK, Kwon JY, Han MY, Son KH, Lee UC, Choi JD, Kwon BM.. (2000) 8-O-Methylsclerotiorinamine, antagonist of the Grb2-SH2 domain, isolated from Penicillium multicolor., 63 (9): [PMID:11000046] [10.1021/np0001169] |
Source
Source(1):