| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4872788
Max Phase: Preclinical
Molecular Formula: C31H34F2N6O
Molecular Weight: 544.65
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Fc1c(-c2cccc3c2CC2CC32)ncc2c(N3CC4CCC(C3)N4)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc12
Standard InChI: InChI=1S/C31H34F2N6O/c32-18-11-31(7-2-8-39(31)13-18)16-40-30-36-28-25(29(37-30)38-14-19-5-6-20(15-38)35-19)12-34-27(26(28)33)22-4-1-3-21-23-9-17(23)10-24(21)22/h1,3-4,12,17-20,23,35H,2,5-11,13-16H2/t17?,18-,19?,20?,23?,31+/m1/s1
Standard InChI Key: BJVAMKIXXJNRTJ-ZTWOUGIMSA-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: 544.65 | Molecular Weight (Monoisotopic): 544.2762 | AlogP: 4.39 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.41 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.72 | CX LogP: 4.83 | CX LogD: 1.95 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.51 | Np Likeness Score: 0.01 |
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):