ID: ALA3654528
Chembl Id: CHEMBL3654528
PubChem CID: 56591180
Max Phase: Preclinical
Molecular Formula: C28H25FN6O3
Molecular Weight: 512.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(F)c1CN1C[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nccn5c4)c3c2)CCC1=O
Standard InChI: InChI=1S/C28H25FN6O3/c1-38-24-4-2-3-22(29)21(24)16-35-15-19(7-10-26(35)36)31-28(37)17-5-8-23-20(13-17)27(33-32-23)18-6-9-25-30-11-12-34(25)14-18/h2-6,8-9,11-14,19H,7,10,15-16H2,1H3,(H,31,37)(H,32,33)/t19-/m0/s1
Standard InChI Key: LWSNVAGDAMQMGZ-IBGZPJMESA-N
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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: 512.55 | Molecular Weight (Monoisotopic): 512.1972 | AlogP: 3.95 | #Rotatable Bonds: 6 |
| Polar Surface Area: 104.62 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.07 | CX Basic pKa: 6.04 | CX LogP: 2.43 | CX LogD: 2.42 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.36 | Np Likeness Score: -1.65 |
| 1. (2015) Heterocyclic compounds as ERK inhibitors, |
Source(1):
