| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4857438
Max Phase: Preclinical
Molecular Formula: C31H31ClF2N6O2
Molecular Weight: 593.08
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Oc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(Cl)cccc2c1
Standard InChI: InChI=1S/C31H31ClF2N6O2/c32-24-4-1-3-17-9-21(41)10-22(25(17)24)27-26(34)28-23(12-35-27)29(39-14-19-5-6-20(15-39)36-19)38-30(37-28)42-16-31-7-2-8-40(31)13-18(33)11-31/h1,3-4,9-10,12,18-20,36,41H,2,5-8,11,13-16H2/t18-,19?,20?,31+/m1/s1
Standard InChI Key: MREIKMRVSAOCHR-RMIANRRMSA-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: 5.24 | #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: 9.17 | CX Basic pKa: 9.86 | CX LogP: 4.56 | CX LogD: 2.63 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.33 | Np Likeness Score: -0.21 |
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):