| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4875572
Max Phase: Preclinical
Molecular Formula: C32H38BrFN6O2
Molecular Weight: 637.60
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Oc1cc(N2CCc3c(nc(OCC4(CN5CC[C@@H](F)C5)CC4)nc3N3CC4CCC(C3)N4)C2)c2c(Br)cccc2c1
Standard InChI: InChI=1S/C32H38BrFN6O2/c33-26-3-1-2-20-12-24(41)13-28(29(20)26)39-11-7-25-27(17-39)36-31(37-30(25)40-15-22-4-5-23(16-40)35-22)42-19-32(8-9-32)18-38-10-6-21(34)14-38/h1-3,12-13,21-23,35,41H,4-11,14-19H2/t21-,22?,23?/m1/s1
Standard InChI Key: WVLFHNZKPFLBQZ-DDRJZQQSSA-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 |
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Properties
| Molecular Weight: 637.60 | Molecular Weight (Monoisotopic): 636.2224 | AlogP: 4.80 | #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: 9.32 | CX Basic pKa: 9.95 | CX LogP: 4.66 | CX LogD: 2.83 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.38 | Np Likeness Score: -0.17 |
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):