| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4855757
Max Phase: Preclinical
Molecular Formula: C32H34F2N6O2
Molecular Weight: 572.66
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Oc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OCC45CCCN4C(CF)CC5)nc3c2F)c2ccccc2c1
Standard InChI: InChI=1S/C32H34F2N6O2/c33-14-22-8-10-32(9-3-11-40(22)32)18-42-31-37-29-26(30(38-31)39-16-20-6-7-21(17-39)36-20)15-35-28(27(29)34)25-13-23(41)12-19-4-1-2-5-24(19)25/h1-2,4-5,12-13,15,20-22,36,41H,3,6-11,14,16-18H2
Standard InChI Key: UFYKSLQATOYGLJ-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: 572.66 | Molecular Weight (Monoisotopic): 572.2711 | AlogP: 4.98 | #Rotatable Bonds: 6 |
| 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: 9.20 | CX Basic pKa: 9.87 | CX LogP: 4.48 | CX LogD: 2.22 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.33 | Np Likeness Score: -0.04 |
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):