ID: ALA3654541
Chembl Id: CHEMBL3654541
PubChem CID: 70652997
Max Phase: Preclinical
Molecular Formula: C29H26F2N6O
Molecular Weight: 512.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1cc2cc(-c3n[nH]c4ccc(C(=O)NC5C[C@@H]6C[C@H]5N(Cc5c(F)cccc5F)C6)cc34)ccc2n1
Standard InChI: InChI=1S/C29H26F2N6O/c1-36-14-19-11-17(5-7-24(19)35-36)28-20-12-18(6-8-25(20)33-34-28)29(38)32-26-9-16-10-27(26)37(13-16)15-21-22(30)3-2-4-23(21)31/h2-8,11-12,14,16,26-27H,9-10,13,15H2,1H3,(H,32,38)(H,33,34)/t16-,26?,27-/m1/s1
Standard InChI Key: OPFVKXUTFNNWJC-NBKJKRPPSA-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: 512.56 | Molecular Weight (Monoisotopic): 512.2136 | AlogP: 4.79 | #Rotatable Bonds: 5 |
| Polar Surface Area: 78.84 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.37 | CX Basic pKa: 6.55 | CX LogP: 4.65 | CX LogD: 4.59 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.36 | Np Likeness Score: -1.31 |
| 1. (2015) Heterocyclic compounds as ERK inhibitors, |
Source(1):
