ID: ALA3654531
Chembl Id: CHEMBL3654531
PubChem CID: 89509117
Max Phase: Preclinical
Molecular Formula: C24H26N6OS
Molecular Weight: 446.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(Cc5scnc5C)C4)cc23)ccn1
Standard InChI: InChI=1S/C24H26N6OS/c1-15-10-17(7-8-25-15)23-20-11-18(5-6-21(20)28-29-23)24(31)27-19-4-3-9-30(12-19)13-22-16(2)26-14-32-22/h5-8,10-11,14,19H,3-4,9,12-13H2,1-2H3,(H,27,31)(H,28,29)/t19-/m1/s1
Standard InChI Key: FOOHMVMINYATPD-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: 446.58 | Molecular Weight (Monoisotopic): 446.1889 | AlogP: 4.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 86.80 | 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: 7.17 | CX LogP: 2.45 | CX LogD: 2.25 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.48 | Np Likeness Score: -1.87 |
| 1. (2015) Heterocyclic compounds as ERK inhibitors, |
Source(1):
