| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4867851
Max Phase: Preclinical
Molecular Formula: C33H32F2N6O2
Molecular Weight: 582.66
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5CCC6)nc4c3F)c12
Standard InChI: InChI=1S/C33H32F2N6O2/c1-2-23-26(34)8-5-19-13-22(42)14-24(27(19)23)29-28(35)30-25(15-36-29)31(40-16-20-6-7-21(17-40)37-20)39-32(38-30)43-18-33-9-3-11-41(33)12-4-10-33/h1,5,8,13-15,20-21,37,42H,3-4,6-7,9-12,16-18H2
Standard InChI Key: KAXDXCCNNAIBHQ-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: 582.66 | Molecular Weight (Monoisotopic): 582.2555 | AlogP: 4.76 | #Rotatable Bonds: 5 |
| Polar Surface Area: 86.64 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.01 | CX Basic pKa: 10.03 | CX LogP: 4.41 | CX LogD: 1.08 |
| Aromatic Rings: 4 | Heavy Atoms: 43 | QED Weighted: 0.33 | Np Likeness Score: -0.27 |
References
| 1. Kargbo RB.. (2021) Targeting KRAS G12D Mutant for the Potential Treatment of Pancreatic Cancer., 12 (11.0): [PMID:34795853] [10.1021/acsmedchemlett.1c00545] |
Source
Source(1):