| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5280431
Max Phase: Preclinical
Molecular Formula: C22H25F3N6O
Molecular Weight: 446.48
Associated Items:
Representations
Canonical SMILES: C[C@@H](Nc1ncnc2c1cc(C1CCNCC1)c(=O)n2C)c1cc(N)cc(C(F)(F)F)c1
Standard InChI: InChI=1S/C22H25F3N6O/c1-12(14-7-15(22(23,24)25)9-16(26)8-14)30-19-18-10-17(13-3-5-27-6-4-13)21(32)31(2)20(18)29-11-28-19/h7-13,27H,3-6,26H2,1-2H3,(H,28,29,30)/t12-/m1/s1
Standard InChI Key: BIIIGIBTCWPTIL-GFCCVEGCSA-N
Associated Targets(Human)
Son of sevenless homolog 1 1023 Activities
MIA PaCa-2 5949 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: | 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: 446.48 | Molecular Weight (Monoisotopic): 446.2042 | AlogP: 3.57 | #Rotatable Bonds: 4 |
| Polar Surface Area: 97.86 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.08 | CX LogP: 2.38 | CX LogD: -0.20 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.53 | Np Likeness Score: -0.84 |
References
| 1. Liu M, Zhou G, Su W, Gu Y, Gao M, Wang K, Huo R, Li Y, Zhou Z, Chen K, Zheng M, Zhang S, Xu T.. (2023) Design, Synthesis, and Bioevaluation of Pyrido[2,3-d]pyrimidin-7-ones as Potent SOS1 Inhibitors., 14 (2.0): [PMID:36793426] [10.1021/acsmedchemlett.2c00490] |
Source
Source(1):