| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4878409
Max Phase: Preclinical
Molecular Formula: C30H35BrF2N6O2
Molecular Weight: 629.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)CC1(COc2nc3c(c(N4CC5CCC(C4)N5)n2)CCN(c2cc(O)cc4cccc(Br)c24)C3)CC1(F)F
Standard InChI: InChI=1S/C30H35BrF2N6O2/c1-37(2)16-29(15-30(29,32)33)17-41-28-35-24-14-38(25-11-21(40)10-18-4-3-5-23(31)26(18)25)9-8-22(24)27(36-28)39-12-19-6-7-20(13-39)34-19/h3-5,10-11,19-20,34,40H,6-9,12-17H2,1-2H3
Standard InChI Key: NENDPUNJOAYDDS-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: 629.55 | Molecular Weight (Monoisotopic): 628.1973 | AlogP: 4.57 | #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: 9.37 | CX Basic pKa: 9.97 | CX LogP: 4.37 | CX LogD: 1.66 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.39 | Np Likeness Score: -0.12 |
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):