| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4874297
Max Phase: Preclinical
Molecular Formula: C31H30F4N6O2
Molecular Weight: 594.61
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Oc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(F)c(F)ccc2c1
Standard InChI: InChI=1S/C31H30F4N6O2/c32-17-10-31(6-1-7-41(31)12-17)15-43-30-38-28-22(29(39-30)40-13-18-3-4-19(14-40)37-18)11-36-27(26(28)35)21-9-20(42)8-16-2-5-23(33)25(34)24(16)21/h2,5,8-9,11,17-19,37,42H,1,3-4,6-7,10,12-15H2/t17-,18?,19?,31+/m1/s1
Standard InChI Key: DPNHZGPOIOCMPM-XWRDYELXSA-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: 594.61 | Molecular Weight (Monoisotopic): 594.2366 | AlogP: 4.86 | #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: 9.16 | CX Basic pKa: 9.85 | CX LogP: 4.23 | CX LogD: 2.31 |
| Aromatic Rings: 4 | Heavy Atoms: 43 | QED Weighted: 0.32 | Np Likeness Score: -0.15 |
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):