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ID: ALA5083565
Max Phase: Preclinical
Molecular Formula: C31H29F7O5
Molecular Weight: 614.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H](O[C@H]1O[C@@H]2CC[C@@H](c3ccccc3)O[C@@H]2[C@H](O)[C@H]1OCc1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Standard InChI: InChI=1S/C31H29F7O5/c1-17(20-13-21(30(33,34)35)15-22(14-20)31(36,37)38)41-29-28(40-16-18-7-9-23(32)10-8-18)26(39)27-25(43-29)12-11-24(42-27)19-5-3-2-4-6-19/h2-10,13-15,17,24-29,39H,11-12,16H2,1H3/t17-,24+,25-,26+,27+,28-,29+/m1/s1
Standard InChI Key: GDEVLXJNDKIZKC-FRLLZOMISA-N
Associated Targets(Human)
MRC5 (9203 Activities)
A549 (127892 Activities)
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HaCaT (4069 Activities)
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GAMG (120 Activities)
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PC-3 (62116 Activities)
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SK-BR-3 (5175 Activities)
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MDA-MB-231 (73002 Activities)
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AN3-CA (214 Activities)
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SK-OV-3 (52876 Activities)
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HepG2 (196354 Activities)
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HT-29 (80576 Activities)
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MeWo (235 Activities)
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T-24 (2342 Activities)
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MCF7 (126967 Activities)
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MCF10 (107 Activities)
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UACC-62 (47335 Activities)
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TACR1 Tclin Neurokinin 1 receptor (6273 Activities)
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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 |
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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: 614.55 | Molecular Weight (Monoisotopic): 614.1903 | AlogP: 7.53 | #Rotatable Bonds: 7 |
| Polar Surface Area: 57.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.97 | CX Basic pKa: | CX LogP: 7.64 | CX LogD: 7.64 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.28 | Np Likeness Score: 0.36 |
References
| 1. Recio R, Lerena P, Pozo E, Calderón-Montaño JM, Burgos-Morón E, López-Lázaro M, Valdivia V, Pernia Leal M, Mouillac B, Organero JÁ, Khiar N, Fernández I.. (2021) Carbohydrate-Based NK1R Antagonists with Broad-Spectrum Anticancer Activity., 64 (14.0): [PMID:34236855] [10.1021/acs.jmedchem.1c00793] |
Source
Source(1):