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ID: ALA3985712
Max Phase: Preclinical
Molecular Formula: C21H21ClN6O3S
Molecular Weight: 472.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N(C)C)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
Standard InChI: InChI=1S/C21H21ClN6O3S/c1-23-20(31)21-8-11(21)15(16(29)17(21)30)28-9-24-14-18(27(2)3)25-13(26-19(14)28)7-5-10-4-6-12(22)32-10/h4,6,9,11,15-17,29-30H,8H2,1-3H3,(H,23,31)/t11-,15-,16+,17+,21+/m1/s1
Standard InChI Key: PGBHQVQTLJPLAO-RUZZFIIFSA-N
Associated Targets(Human)
Serotonin 1b (5-HT1b) receptor 2801 Activities
Serotonin 1a (5-HT1a) receptor 14969 Activities
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Serotonin 1d (5-HT1d) receptor 2897 Activities
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Serotonin 1e (5-HT1e) receptor 696 Activities
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Serotonin 4 (5-HT4) receptor 2068 Activities
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Serotonin 6 (5-HT6) receptor 9749 Activities
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Serotonin 7 (5-HT7) receptor 5576 Activities
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Serotonin 3a (5-HT3a) receptor 3366 Activities
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Serotonin 2a (5-HT2a) receptor 14758 Activities
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Serotonin 2b (5-HT2b) receptor 10323 Activities
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Serotonin 2c (5-HT2c) receptor 11471 Activities
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Adenosine A1 receptor 17603 Activities
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Adenosine A2a receptor 16305 Activities
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Transmembrane domain-containing protein TMIGD3 200 Activities
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Serotonin 5a (5-HT5a) receptor 1433 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: 472.96 | Molecular Weight (Monoisotopic): 472.1084 | AlogP: 1.04 | #Rotatable Bonds: 3 |
| Polar Surface Area: 116.40 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.12 | CX Basic pKa: 3.27 | CX LogP: 2.09 | CX LogD: 2.09 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.49 | Np Likeness Score: -0.12 |
References
| 1. Tosh DK, Ciancetta A, Warnick E, Crane S, Gao ZG, Jacobson KA.. (2016) Structure-Based Scaffold Repurposing for G Protein-Coupled Receptors: Transformation of Adenosine Derivatives into 5HT2B/5HT2C Serotonin Receptor Antagonists., 59 (24): [PMID:27933810] [10.1021/acs.jmedchem.6b01183] |
Source
Source(1):