ID: ALA5076054
Chembl Id: CHEMBL5076054
PubChem CID: 160963247
Max Phase: Preclinical
Molecular Formula: C30H23ClF3N5O7
Molecular Weight: 543.97
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C[C@H](N)C(=O)Oc1cc([N+](=O)[O-])ccc1-c1cc(=O)[nH]c2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)nn12.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C28H22ClN5O5.C2HF3O2/c1-16(30)28(36)39-24-14-20(34(37)38)11-12-21(24)23-15-25(35)31-27-26(18-7-9-19(29)10-8-18)22(32-33(23)27)13-17-5-3-2-4-6-17;3-2(4,5)1(6)7/h2-12,14-16H,13,30H2,1H3,(H,31,35);(H,6,7)/t16-;/m0./s1
Standard InChI Key: PYUYDSJQAUFNHN-NTISSMGPSA-N
| 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: Unknown | 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: 543.97 | Molecular Weight (Monoisotopic): 543.1309 | AlogP: 4.76 | #Rotatable Bonds: 7 |
| Polar Surface Area: 145.62 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.68 | CX Basic pKa: 7.18 | CX LogP: 4.73 | CX LogD: 4.53 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.13 | Np Likeness Score: -0.88 |
| 1. (2021) Arf6 inhibitors and related methods, |
Source(1):
