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ID: ALA4797980
Max Phase: Preclinical
Molecular Formula: C33H34N4O3
Molecular Weight: 534.66
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2ccccc2N2CCN(C[C@@H](O)COc3ccc(-c4cn5ccccc5n4)cc3)CC2)cc1
Standard InChI: InChI=1S/C33H34N4O3/c1-39-28-13-9-25(10-14-28)30-6-2-3-7-32(30)36-20-18-35(19-21-36)22-27(38)24-40-29-15-11-26(12-16-29)31-23-37-17-5-4-8-33(37)34-31/h2-17,23,27,38H,18-22,24H2,1H3/t27-/m1/s1
Standard InChI Key: UMIUFZIZERXHBB-HHHXNRCGSA-N
Associated Targets(Human)
HTR7 Tclin Serotonin 7 (5-HT7) receptor (5576 Activities)
HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)
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ALB Tchem Serum albumin (2651 Activities)
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MCF7 (126967 Activities)
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HepG2 (196354 Activities)
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SH-SY5Y (11521 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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SCN5A Tclin Sodium channel protein type V alpha subunit (3462 Activities)
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Associated Targets(non-human)
Htr7 Serotonin 7 (5-HT7) receptor (19 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: 534.66 | Molecular Weight (Monoisotopic): 534.2631 | AlogP: 5.24 | #Rotatable Bonds: 9 |
| Polar Surface Area: 62.47 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 7.65 | CX LogP: 5.25 | CX LogD: 4.81 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.28 | Np Likeness Score: -1.37 |
References
| 1. Lacivita E,Niso M,Stama ML,Arzuaga A,Altamura C,Costa L,Desaphy JF,Ragozzino ME,Ciranna L,Leopoldo M. (2020) Privileged scaffold-based design to identify a novel drug-like 5-HT receptor-preferring agonist to target Fragile X syndrome., 199 [PMID:32442850] [10.1016/j.ejmech.2020.112395] |
Source
Source(1):