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ID: ALA132946
Max Phase: Preclinical
Molecular Formula: C16H11F3N5O3S+
Molecular Weight: 410.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)Nc1nc2cc(C(=O)c3cc(C([N+]#N)C(F)(F)F)cs3)ccc2[nH]1
Standard InChI: InChI=1S/C16H10F3N5O3S/c1-27-15(26)23-14-21-9-3-2-7(4-10(9)22-14)12(25)11-5-8(6-28-11)13(24-20)16(17,18)19/h2-6,13,20H,1H3/p+1
Standard InChI Key: DMTIRBVAOBIQJU-UHFFFAOYSA-O
Associated Targets(non-human)
Tubulin alpha chain 497 Activities
B16 5829 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 410.36 | Molecular Weight (Monoisotopic): 410.0529 | AlogP: 4.49 | #Rotatable Bonds: 4 |
| Polar Surface Area: 112.23 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.03 | CX Basic pKa: 3.63 | CX LogP: 3.62 | CX LogD: 1.18 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.49 | Np Likeness Score: -1.04 |
References
| 1. Kruse LI, Ladd DL, Harrsch PB, McCabe FL, Mong SM, Faucette L, Johnson R.. (1989) Synthesis, tubulin binding, antineoplastic evaluation, and structure-activity relationship of oncodazole analogues., 32 (2): [PMID:2913301] [10.1021/jm00122a020] |
Source
Source(1):