ID: ALA3990047
Chembl Id: CHEMBL3990047
Cas Number: 245765-41-7
PubChem CID: 9863827
Product Number: O303182
Max Phase: Approved
First Approval: 2017
Molecular Formula: C21H21N3O3
Molecular Weight: 363.42
Molecule Type: Small molecule
Associated Items:
Synonyms: Show More⌵
Trade Names(1): Xepi
Canonical SMILES: CNc1ncc(-c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C)cc1C
Standard InChI: InChI=1S/C21H21N3O3/c1-11-8-13(9-23-20(11)22-3)15-6-7-16-18(12(15)2)24(14-4-5-14)10-17(19(16)25)21(26)27/h6-10,14H,4-5H2,1-3H3,(H,22,23)(H,26,27)
Standard InChI Key: XPIJWUTXQAGSLK-UHFFFAOYSA-N
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: Yes | First In Class: No | Black Box: No |
| Chirality: Yes | Availability: Yes | 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: 363.42 | Molecular Weight (Monoisotopic): 363.1583 | AlogP: 3.76 | #Rotatable Bonds: 4 |
| Polar Surface Area: 84.22 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.96 | CX Basic pKa: 6.72 | CX LogP: 2.47 | CX LogD: 1.98 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.74 | Np Likeness Score: -0.36 |
| 1. WHO Anatomical Therapeutic Chemical Classification, |
| 2. Unpublished dataset, |
| 3. Unpublished dataset, |
| 4. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, |
Source(4):
