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ID: ALA4793039
Max Phase: Preclinical
Molecular Formula: C28H36N6O5
Molecular Weight: 536.63
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@@H]1[C@H]2C[C@@H]([C@@]3(CCn4cc(CCCCO)nn4)C(=O)Nc4ccccc43)N(C#N)C[C@@H]2CC[C@@H]1O
Standard InChI: InChI=1S/C28H36N6O5/c1-39-26(37)25-20-14-24(33(17-29)15-18(20)9-10-23(25)36)28(21-7-2-3-8-22(21)30-27(28)38)11-12-34-16-19(31-32-34)6-4-5-13-35/h2-3,7-8,16,18,20,23-25,35-36H,4-6,9-15H2,1H3,(H,30,38)/t18-,20-,23-,24-,25+,28-/m0/s1
Standard InChI Key: WJARUCBRJWIRBK-MIUREPARSA-N
Associated Targets(Human)
ADRA1B Tclin Alpha-1b adrenergic receptor (2912 Activities)
ADRA2B Tclin Alpha-2b adrenergic receptor (4412 Activities)
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AVPR2 Tclin Vasopressin V2 receptor (2912 Activities)
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CCR3 Tchem C-C chemokine receptor type 3 (1666 Activities)
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CCR8 Tchem C-C chemokine receptor type 8 (339 Activities)
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CX3CR1 Tchem C-X3-C chemokine receptor 1 (1686 Activities)
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CXCR4 Tclin C-X-C chemokine receptor type 4 (3338 Activities)
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DRD2 Tclin Dopamine D2 receptor (23596 Activities)
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FSHR Tclin Follicle stimulating hormone receptor (234 Activities)
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HTR1B Tclin Serotonin 1b (5-HT1b) receptor (2801 Activities)
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HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)
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OXTR Tclin Oxytocin receptor (1962 Activities)
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PRLHR Tchem Prolactin-releasing peptide receptor (450 Activities)
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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 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: 536.63 | Molecular Weight (Monoisotopic): 536.2747 | AlogP: 1.60 | #Rotatable Bonds: 9 |
| Polar Surface Area: 153.60 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.15 | CX Basic pKa: 0.58 | CX LogP: 1.54 | CX LogD: 1.54 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.25 | Np Likeness Score: 0.32 |
References
| 1. Paciaroni NG,Norwood VM,Ratnayake R,Luesch H,Huigens RW. (2020) Yohimbine as a Starting Point to Access Diverse Natural Product-Like Agents with Re-programmed Activities against Cancer-Relevant GPCR Targets., 28 (14): [PMID:32616180] [10.1016/j.bmc.2020.115546] |
Source
Source(1):