| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4869200
Max Phase: Preclinical
Molecular Formula: C32H39IN6O3
Molecular Weight: 682.61
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Oc1cc(N2CCc3c(nc(OCC4(CN5CCOCC5)CC4)nc3N3CC4CCC(C3)N4)C2)c2c(I)cccc2c1
Standard InChI: InChI=1S/C32H39IN6O3/c33-26-3-1-2-21-14-24(40)15-28(29(21)26)38-9-6-25-27(18-38)35-31(36-30(25)39-16-22-4-5-23(17-39)34-22)42-20-32(7-8-32)19-37-10-12-41-13-11-37/h1-3,14-15,22-23,34,40H,4-13,16-20H2
Standard InChI Key: MWSOTQXCCZLZSY-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: 682.61 | Molecular Weight (Monoisotopic): 682.2128 | AlogP: 3.93 | #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: 9.32 | CX Basic pKa: 9.95 | CX LogP: 4.45 | CX LogD: 2.85 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.36 | Np Likeness Score: -0.32 |
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):