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ID: ALA5274267
Max Phase: Preclinical
Molecular Formula: C25H29F3N6O2
Molecular Weight: 502.54
Associated Items:
Representations
Canonical SMILES: CC(=O)N1CCC(c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nc3n(C)c2=O)CC1
Standard InChI: InChI=1S/C25H29F3N6O2/c1-13(17-9-18(25(26,27)28)11-19(29)10-17)30-22-21-12-20(16-5-7-34(8-6-16)15(3)35)24(36)33(4)23(21)32-14(2)31-22/h9-13,16H,5-8,29H2,1-4H3,(H,30,31,32)/t13-/m1/s1
Standard InChI Key: CANNEHAOSZSHJR-CYBMUJFWSA-N
Associated Targets(Human)
SOS1 Tchem Son of sevenless homolog 1 (1023 Activities)
MIA PaCa-2 (5949 Activities)
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FGFR1 Tclin Fibroblast growth factor receptor 1 (9149 Activities)
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EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
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ERBB2 Tclin Receptor protein-tyrosine kinase erbB-2 (7851 Activities)
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PDGFRA Tclin Platelet-derived growth factor receptor alpha (5682 Activities)
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CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
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CDK4 Tclin Cyclin-dependent kinase 4 (2749 Activities)
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NCI-H358 (882 Activities)
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ASPC1 (1310 Activities)
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PANC-1 (6144 Activities)
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SW-620 (52400 Activities)
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A549 (127892 Activities)
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A-375 (9258 Activities)
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KRAS Tclin GTPase KRas (1864 Activities)
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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 |
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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: 502.54 | Molecular Weight (Monoisotopic): 502.2304 | AlogP: 4.14 | #Rotatable Bonds: 4 |
| Polar Surface Area: 106.14 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.09 | CX LogP: 2.87 | CX LogD: 2.87 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.52 | Np Likeness Score: -1.22 |
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):