| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4860030
Max Phase: Preclinical
Molecular Formula: C32H32ClFN8O2
Molecular Weight: 615.11
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3nc(-c4c(N)cccc4F)c(Cl)cc23)CC1
Standard InChI: InChI=1S/C32H32ClFN8O2/c1-6-24(43)40-10-12-41(13-11-40)29-19-14-21(33)28(25-22(34)8-7-9-23(25)36)39-31(19)42(32(44)20(29)15-35)30-26(17(2)3)37-16-38-27(30)18(4)5/h6-9,14,16-18H,1,10-13,36H2,2-5H3
Standard InChI Key: QHUBNSPYEJDRRB-UHFFFAOYSA-N
Associated Targets(Human)
GTPase KRas 1864 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 615.11 | Molecular Weight (Monoisotopic): 614.2321 | AlogP: 5.17 | #Rotatable Bonds: 6 |
| Polar Surface Area: 134.03 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 2.78 | CX LogP: 4.34 | CX LogD: 4.34 |
| Aromatic Rings: 4 | Heavy Atoms: 44 | QED Weighted: 0.23 | Np Likeness Score: -0.91 |
References
| 1. Kargbo RB.. (2021) Targeting KRAS Mutant Protein Inhibitor for Potential Treatment in Cancer., 12 (11.0): [PMID:34795848] [10.1021/acsmedchemlett.1c00496] |
Source
Source(1):