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ID: ALA4799274
Max Phase: Preclinical
Molecular Formula: C30H35N3O4
Molecular Weight: 501.63
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2ccccc2N2CCN(CCCCOc3ccc4c(c3)NC(=O)C(C)O4)CC2)cc1
Standard InChI: InChI=1S/C30H35N3O4/c1-22-30(34)31-27-21-25(13-14-29(27)37-22)36-20-6-5-15-32-16-18-33(19-17-32)28-8-4-3-7-26(28)23-9-11-24(35-2)12-10-23/h3-4,7-14,21-22H,5-6,15-20H2,1-2H3,(H,31,34)
Standard InChI Key: YWHVBZKUIRBJHI-UHFFFAOYSA-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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Mus musculus (284745 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: 501.63 | Molecular Weight (Monoisotopic): 501.2628 | AlogP: 5.06 | #Rotatable Bonds: 9 |
| Polar Surface Area: 63.27 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.34 | CX Basic pKa: 8.51 | CX LogP: 4.99 | CX LogD: 3.85 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.41 | Np Likeness Score: -0.74 |
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):