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ID: ALA4758081
Max Phase: Preclinical
Molecular Formula: C37H42N2O6
Molecular Weight: 610.75
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@@H]1[C@H]2C[C@@H]3N(CC[C@@]34C(=O)N(Cc3cccc(OC)c3)c3ccccc34)C[C@@H]2CC[C@@H]1OCc1cccc(OC)c1
Standard InChI: InChI=1S/C37H42N2O6/c1-42-27-10-6-8-24(18-27)21-39-31-13-5-4-12-30(31)37(36(39)41)16-17-38-22-26-14-15-32(34(35(40)44-3)29(26)20-33(37)38)45-23-25-9-7-11-28(19-25)43-2/h4-13,18-19,26,29,32-34H,14-17,20-23H2,1-3H3/t26-,29-,32-,33-,34+,37-/m0/s1
Standard InChI Key: RZEXCDLCQDKRJL-YPENCHFCSA-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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AVPR1A Tclin Vasopressin V1a receptor (5412 Activities)
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AVPR1B Tclin Vasopressin V1b receptor (1301 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: 610.75 | Molecular Weight (Monoisotopic): 610.3043 | AlogP: 5.37 | #Rotatable Bonds: 8 |
| Polar Surface Area: 77.54 | Molecular Species: BASE | HBA: 7 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 10.69 | CX LogP: 4.89 | CX LogD: 1.81 |
| Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.32 | Np Likeness Score: 0.41 |
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):