| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4857719
Max Phase: Preclinical
Molecular Formula: C31H31ClF2N6O2
Molecular Weight: 593.08
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Oc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OCC45CCCN4CCC5)nc3c2F)c2c(Cl)c(F)ccc2c1
Standard InChI: InChI=1S/C31H31ClF2N6O2/c32-25-23(33)6-3-17-11-20(41)12-21(24(17)25)27-26(34)28-22(13-35-27)29(39-14-18-4-5-19(15-39)36-18)38-30(37-28)42-16-31-7-1-9-40(31)10-2-8-31/h3,6,11-13,18-19,36,41H,1-2,4-5,7-10,14-16H2
Standard InChI Key: CNIWUMQJXXEDJJ-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: 593.08 | Molecular Weight (Monoisotopic): 592.2165 | AlogP: 5.43 | #Rotatable Bonds: 5 |
| Polar Surface Area: 86.64 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.00 | CX Basic pKa: 10.03 | CX LogP: 4.86 | CX LogD: 1.53 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.32 | Np Likeness Score: -0.25 |
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):