| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4863371
Max Phase: Preclinical
Molecular Formula: C33H35F3N6O2
Molecular Weight: 604.68
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
Standard InChI: InChI=1S/C33H35F3N6O2/c1-2-23-26(35)7-4-18-10-22(43)11-24(27(18)23)29-28(36)30-25(13-37-29)31(41-15-20-5-6-21(16-41)38-20)40-32(39-30)44-17-33-8-3-9-42(33)14-19(34)12-33/h4,7,10-11,13,19-21,38,43H,2-3,5-6,8-9,12,14-17H2,1H3/t19-,20?,21?,33+/m1/s1
Standard InChI Key: CQFFILOKDRHONU-IFMUVJFISA-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: 604.68 | Molecular Weight (Monoisotopic): 604.2774 | AlogP: 5.29 | #Rotatable Bonds: 6 |
| 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: 9.18 | CX Basic pKa: 9.86 | CX LogP: 5.07 | CX LogD: 3.12 |
| Aromatic Rings: 4 | Heavy Atoms: 44 | QED Weighted: 0.31 | 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):