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ID: ALA5207505
Max Phase: Preclinical
Molecular Formula: C27H29NO5
Molecular Weight: 447.53
Associated Items:
Representations
Canonical SMILES: O=C(O)C=Cc1ccc(-c2ccc(OCC(=O)NO)c(C34CC5CC(CC(C5)C3)C4)c2)cc1
Standard InChI: InChI=1S/C27H29NO5/c29-25(28-32)16-33-24-7-6-22(21-4-1-17(2-5-21)3-8-26(30)31)12-23(24)27-13-18-9-19(14-27)11-20(10-18)15-27/h1-8,12,18-20,32H,9-11,13-16H2,(H,28,29)(H,30,31)
Standard InChI Key: YJMADWAPLKRSFA-UHFFFAOYSA-N
Associated Targets(Human)
NCI-H460 (60772 Activities)
A2780 (11979 Activities)
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MM473 (31 Activities)
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Ramos (1218 Activities)
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L-428 (203 Activities)
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U2932 (75 Activities)
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Z-138 (387 Activities)
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NB-4 (999 Activities)
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THP-1 (11052 Activities)
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MDA-MB-231 (73002 Activities)
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MDA-MB-436 (532 Activities)
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POLA1 Tclin DNA polymerase alpha subunit (225 Activities)
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HDAC11 Tclin Histone deacetylase 11 (967 Activities)
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HDAC1 Tclin Histone deacetylase (HDAC1 and HDAC2) (618 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: 447.53 | Molecular Weight (Monoisotopic): 447.2046 | AlogP: 4.80 | #Rotatable Bonds: 7 |
| Polar Surface Area: 95.86 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.45 | CX Basic pKa: | CX LogP: 4.64 | CX LogD: 1.77 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.32 | Np Likeness Score: 0.01 |
References
| 1. Dallavalle S, Musso L, Cincinelli R, Darwiche N, Gervasoni S, Vistoli G, Guglielmi MB, La Porta I, Pizzulo M, Modica E, Prosperi F, Signorino G, Colelli F, Cardile F, Fucci A, D'Andrea EL, Riccio A, Pisano C.. (2022) Antitumor activity of novel POLA1-HDAC11 dual inhibitors., 228 [PMID:34772529] [10.1016/j.ejmech.2021.113971] |
Source
Source(1):