ID: ALA3654540
Chembl Id: CHEMBL3654540
PubChem CID: 117997148
Max Phase: Preclinical
Molecular Formula: C30H29FN6O2
Molecular Weight: 524.60
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(F)c1CN1C[C@H]2C[C@@H]1[C@H](NC(=O)c1ccc3[nH]nc(-c4ccc5nn(C)cc5c4)c3c1)C2
Standard InChI: InChI=1S/C30H29FN6O2/c1-36-15-20-12-18(6-8-24(20)35-36)29-21-13-19(7-9-25(21)33-34-29)30(38)32-26-10-17-11-27(26)37(14-17)16-22-23(31)4-3-5-28(22)39-2/h3-9,12-13,15,17,26-27H,10-11,14,16H2,1-2H3,(H,32,38)(H,33,34)/t17-,26-,27-/m1/s1
Standard InChI Key: QTTBNFSAMCTVBF-WOGPQZSKSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 524.60 | Molecular Weight (Monoisotopic): 524.2336 | AlogP: 4.66 | #Rotatable Bonds: 6 |
| Polar Surface Area: 88.07 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.37 | CX Basic pKa: 6.90 | CX LogP: 4.35 | CX LogD: 4.23 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.34 | Np Likeness Score: -1.23 |
| 1. (2015) Heterocyclic compounds as ERK inhibitors, |
Source(1):
