ID: ALA3654534
Chembl Id: CHEMBL3654534
PubChem CID: 56591199
Max Phase: Preclinical
Molecular Formula: C27H29N5O
Molecular Weight: 439.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(C(C)c5ccccc5)C4)cc23)ccn1
Standard InChI: InChI=1S/C27H29N5O/c1-18-15-21(12-13-28-18)26-24-16-22(10-11-25(24)30-31-26)27(33)29-23-9-6-14-32(17-23)19(2)20-7-4-3-5-8-20/h3-5,7-8,10-13,15-16,19,23H,6,9,14,17H2,1-2H3,(H,29,33)(H,30,31)/t19?,23-/m1/s1
Standard InChI Key: PEBKRIXQTUMAAL-LEQGEALCSA-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: 439.56 | Molecular Weight (Monoisotopic): 439.2372 | AlogP: 4.89 | #Rotatable Bonds: 5 |
| 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: 8.18 | CX LogP: 3.94 | CX LogD: 3.10 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.46 | Np Likeness Score: -1.48 |
| 1. (2015) Heterocyclic compounds as ERK inhibitors, |
Source(1):
