ID: ALA3654539
Chembl Id: CHEMBL3654539
PubChem CID: 89509127
Max Phase: Preclinical
Molecular Formula: C27H26FN5O2
Molecular Weight: 471.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(CC(=O)c5ccccc5F)C4)cc23)ccn1
Standard InChI: InChI=1S/C27H26FN5O2/c1-17-13-18(10-11-29-17)26-22-14-19(8-9-24(22)31-32-26)27(35)30-20-5-4-12-33(15-20)16-25(34)21-6-2-3-7-23(21)28/h2-3,6-11,13-14,20H,4-5,12,15-16H2,1H3,(H,30,35)(H,31,32)/t20-/m1/s1
Standard InChI Key: HNIMEUAPVHVSDP-HXUWFJFHSA-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: 471.54 | Molecular Weight (Monoisotopic): 471.2071 | AlogP: 4.15 | #Rotatable Bonds: 6 |
| Polar Surface Area: 90.98 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.21 | CX Basic pKa: 5.25 | CX LogP: 3.18 | CX LogD: 3.17 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.41 | Np Likeness Score: -1.85 |
| 1. (2015) Heterocyclic compounds as ERK inhibitors, |
Source(1):
