Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4114589
Max Phase: Preclinical
Molecular Formula: C27H26N6O3
Molecular Weight: 482.54
Molecule Type: Small molecule
Associated Items:
ID: ALA4114589
Max Phase: Preclinical
Molecular Formula: C27H26N6O3
Molecular Weight: 482.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(N[C@@H]1CCC[C@](O)(Cn2ccccc2=O)C1)c1ccc2[nH]nc(-c3ccc4nccn4c3)c2c1
Standard InChI: InChI=1S/C27H26N6O3/c34-24-5-1-2-12-33(24)17-27(36)10-3-4-20(15-27)29-26(35)18-6-8-22-21(14-18)25(31-30-22)19-7-9-23-28-11-13-32(23)16-19/h1-2,5-9,11-14,16,20,36H,3-4,10,15,17H2,(H,29,35)(H,30,31)/t20-,27-/m1/s1
Standard InChI Key: KPFCESVPWWPWMJ-NFQMXDRXSA-N
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: 482.54 | Molecular Weight (Monoisotopic): 482.2066 | AlogP: 3.14 | #Rotatable Bonds: 5 |
Polar Surface Area: 117.31 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
#RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 13.05 | CX Basic pKa: 6.04 | CX LogP: 1.52 | CX LogD: 1.51 |
Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.36 | Np Likeness Score: -1.19 |
1. (2016) Indazole derivatives useful as ERK inhibitors, |
Source(1):