ID: ALA346599
Chembl Id: CHEMBL346599
Cas Number: 56013-01-5
PubChem CID: 10950920
Max Phase: Preclinical
Molecular Formula: C28H32BrP
Molecular Weight: 399.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=C(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(C)(C)CCC1.[Br-]
Standard InChI: InChI=1S/C28H32P.BrH/c1-23-14-13-21-28(2,3)27(23)22-29(24-15-7-4-8-16-24,25-17-9-5-10-18-25)26-19-11-6-12-20-26;/h4-12,15-20H,13-14,21-22H2,1-3H3;1H/q+1;/p-1
Standard InChI Key: ILCRIYBFEOAUEZ-UHFFFAOYSA-M
| 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: 399.54 | Molecular Weight (Monoisotopic): 399.2236 | AlogP: 6.51 | #Rotatable Bonds: 5 |
| Polar Surface Area: 0.00 | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 7.24 | CX LogD: 7.24 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.34 | Np Likeness Score: 0.62 |
| 1. Dawson MI, Hobbs PD, Chan RL, Chao WR, Fung VA.. (1981) Aromatic retinoic acid analogues. Synthesis and pharmacological activity., 24 (5): [PMID:7241516] [10.1021/jm00137a019] |
Source(1):
