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ID: ALA5281462
Max Phase: Preclinical
Molecular Formula: C31H32FN5O3
Molecular Weight: 541.63
Associated Items:
Representations
Canonical SMILES: O=C(NCCCN1CCOCC1)c1ccc(Nc2nccc(-c3ccc(F)cc3OCc3ccccc3)n2)cc1
Standard InChI: InChI=1S/C31H32FN5O3/c32-25-9-12-27(29(21-25)40-22-23-5-2-1-3-6-23)28-13-15-34-31(36-28)35-26-10-7-24(8-11-26)30(38)33-14-4-16-37-17-19-39-20-18-37/h1-3,5-13,15,21H,4,14,16-20,22H2,(H,33,38)(H,34,35,36)
Standard InChI Key: MHVKSXUVPHRZIZ-UHFFFAOYSA-N
Associated Targets(Human)
A549 (127892 Activities)
NCI-H1975 (4994 Activities)
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A-431 (6446 Activities)
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PANC-1 (6144 Activities)
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HCT-116 (91556 Activities)
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L02 (4864 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: 541.63 | Molecular Weight (Monoisotopic): 541.2489 | AlogP: 5.06 | #Rotatable Bonds: 11 |
| Polar Surface Area: 88.61 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.48 | CX Basic pKa: 7.01 | CX LogP: 4.85 | CX LogD: 4.70 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.26 | Np Likeness Score: -1.57 |
References
| 1. Xu Z, Zhang B, Liu Z, Gou S.. (2022) Design, synthesis and anticancer evaluation of selective 2,4-disubstituted pyrimidine CDK9 inhibitors., 244 [PMID:36332552] [10.1016/j.ejmech.2022.114875] |
Source
Source(1):