ID: ALA3654532
Chembl Id: CHEMBL3654532
PubChem CID: 89509118
Max Phase: Preclinical
Molecular Formula: C25H27N5O2S
Molecular Weight: 461.59
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccsc1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)C1
Standard InChI: InChI=1S/C25H27N5O2S/c1-16-12-17(7-9-26-16)24-20-13-18(5-6-21(20)28-29-24)25(31)27-19-4-3-10-30(14-19)15-23-22(32-2)8-11-33-23/h5-9,11-13,19H,3-4,10,14-15H2,1-2H3,(H,27,31)(H,28,29)/t19-/m1/s1
Standard InChI Key: IRFBMLPFMDMXKG-LJQANCHMSA-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: 461.59 | Molecular Weight (Monoisotopic): 461.1885 | AlogP: 4.40 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.14 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.21 | CX Basic pKa: 7.20 | CX LogP: 3.28 | CX LogD: 3.07 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.44 | Np Likeness Score: -1.70 |
| 1. (2015) Heterocyclic compounds as ERK inhibitors, |
Source(1):
