| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4857517
Max Phase: Preclinical
Molecular Formula: C33H42N6O3
Molecular Weight: 570.74
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cccc2cc(O)cc(N3CCc4c(nc(OCC5(CN6CCOCC6)CC5)nc4N4CC5CCC(C4)N5)C3)c12
Standard InChI: InChI=1S/C33H42N6O3/c1-22-3-2-4-23-15-26(40)16-29(30(22)23)38-10-7-27-28(19-38)35-32(36-31(27)39-17-24-5-6-25(18-39)34-24)42-21-33(8-9-33)20-37-11-13-41-14-12-37/h2-4,15-16,24-25,34,40H,5-14,17-21H2,1H3
Standard InChI Key: FCEQDHUJBGSRCC-UHFFFAOYSA-N
Associated Targets(Human)
A-427 643 Activities
GTPase KRas 1864 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 570.74 | Molecular Weight (Monoisotopic): 570.3318 | AlogP: 3.64 | #Rotatable Bonds: 7 |
| Polar Surface Area: 86.22 | Molecular Species: BASE | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.33 | CX Basic pKa: 9.96 | CX LogP: 4.05 | CX LogD: 2.43 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.44 | Np Likeness Score: -0.26 |
References
| 1. Kargbo RB.. (2021) Targeting the KRAS G12D Mutant as Potential Therapy in Cancer., 12 (8.0): [PMID:34413947] [10.1021/acsmedchemlett.1c00390] |
Source
Source(1):