| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4876040
Max Phase: Preclinical
Molecular Formula: C33H32F2N6O2
Molecular Weight: 582.66
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C#Cc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
Standard InChI: InChI=1S/C33H32F2N6O2/c1-2-19-5-3-6-20-11-24(42)12-25(27(19)20)29-28(35)30-26(14-36-29)31(40-16-22-7-8-23(17-40)37-22)39-32(38-30)43-18-33-9-4-10-41(33)15-21(34)13-33/h1,3,5-6,11-12,14,21-23,37,42H,4,7-10,13,15-18H2/t21-,22?,23?,33+/m1/s1
Standard InChI Key: HQVNRYKTWPMSGZ-ADTQRWQWSA-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: 582.66 | Molecular Weight (Monoisotopic): 582.2555 | AlogP: 4.57 | #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: 9.17 | CX Basic pKa: 9.86 | CX LogP: 4.11 | CX LogD: 2.18 |
| Aromatic Rings: 4 | Heavy Atoms: 43 | QED Weighted: 0.33 | Np Likeness Score: -0.17 |
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):