| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4849611
Max Phase: Preclinical
Molecular Formula: C30H37IN6O2
Molecular Weight: 640.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)CC1(COc2nc3c(c(N4CC5CCC(C4)N5)n2)CCN(c2cc(O)cc4cccc(I)c24)C3)CC1
Standard InChI: InChI=1S/C30H37IN6O2/c1-35(2)17-30(9-10-30)18-39-29-33-25-16-36(26-13-22(38)12-19-4-3-5-24(31)27(19)26)11-8-23(25)28(34-29)37-14-20-6-7-21(15-37)32-20/h3-5,12-13,20-21,32,38H,6-11,14-18H2,1-2H3
Standard InChI Key: LMVKPNYMHIQISO-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 |
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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: 640.57 | Molecular Weight (Monoisotopic): 640.2023 | AlogP: 4.16 | #Rotatable Bonds: 7 |
| Polar Surface Area: 76.99 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.48 | CX Basic pKa: 10.01 | CX LogP: 4.62 | CX LogD: 1.41 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.37 | Np Likeness Score: -0.18 |
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):