ID: ALA3654524
Chembl Id: CHEMBL3654524
PubChem CID: 56591159
Max Phase: Preclinical
Molecular Formula: C30H31FN6O2
Molecular Weight: 526.62
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(F)c1CN1C[C@H](C)C[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nn(C)cc5c4)c3c2)C1
Standard InChI: InChI=1S/C30H31FN6O2/c1-18-11-22(16-37(14-18)17-24-25(31)5-4-6-28(24)39-3)32-30(38)20-8-10-27-23(13-20)29(34-33-27)19-7-9-26-21(12-19)15-36(2)35-26/h4-10,12-13,15,18,22H,11,14,16-17H2,1-3H3,(H,32,38)(H,33,34)/t18-,22-/m1/s1
Standard InChI Key: PQSHODILBAUMMD-XMSQKQJNSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 526.62 | Molecular Weight (Monoisotopic): 526.2493 | AlogP: 4.90 | #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: 6.87 | CX LogP: 4.77 | CX LogD: 4.65 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.33 | Np Likeness Score: -1.51 |
| 1. (2015) Heterocyclic compounds as ERK inhibitors, |
Source(1):
