ID: ALA3654526
Chembl Id: CHEMBL3654526
PubChem CID: 56591178
Max Phase: Preclinical
Molecular Formula: C29H28FN5O2S
Molecular Weight: 529.64
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nc(C)sc5c4)c3c2)C1
Standard InChI: InChI=1S/C29H28FN5O2S/c1-17-31-25-11-8-18(14-27(25)38-17)28-21-13-19(9-10-24(21)33-34-28)29(36)32-20-5-4-12-35(15-20)16-22-23(30)6-3-7-26(22)37-2/h3,6-11,13-14,20H,4-5,12,15-16H2,1-2H3,(H,32,36)(H,33,34)/t20-/m1/s1
Standard InChI Key: IXOBTMFRNBBJNA-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: 529.64 | Molecular Weight (Monoisotopic): 529.1948 | AlogP: 5.69 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.14 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.30 | CX Basic pKa: 6.55 | CX LogP: 4.86 | CX LogD: 4.80 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.30 | Np Likeness Score: -1.91 |
| 1. (2015) Heterocyclic compounds as ERK inhibitors, |
Source(1):
