ID: ALA3654537
Chembl Id: CHEMBL3654537
PubChem CID: 89509126
Max Phase: Preclinical
Molecular Formula: C27H28FN5O
Molecular Weight: 457.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(CCc5ccccc5F)C4)cc23)ccn1
Standard InChI: InChI=1S/C27H28FN5O/c1-18-15-20(10-12-29-18)26-23-16-21(8-9-25(23)31-32-26)27(34)30-22-6-4-13-33(17-22)14-11-19-5-2-3-7-24(19)28/h2-3,5,7-10,12,15-16,22H,4,6,11,13-14,17H2,1H3,(H,30,34)(H,31,32)/t22-/m1/s1
Standard InChI Key: GRQZDTAXAADKNW-JOCHJYFZSA-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: 457.55 | Molecular Weight (Monoisotopic): 457.2278 | AlogP: 4.51 | #Rotatable Bonds: 6 |
| Polar Surface Area: 73.91 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.21 | CX Basic pKa: 7.63 | CX LogP: 3.96 | CX LogD: 3.53 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.45 | Np Likeness Score: -1.76 |
| 1. (2015) Heterocyclic compounds as ERK inhibitors, |
Source(1):
