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ID: ALA4744046
Max Phase: Preclinical
Molecular Formula: C30H31ClN6O3
Molecular Weight: 559.07
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@@H]1[C@H]2C[C@@H](c3[nH]c4ccccc4c3CCn3cc(-c4cccc(Cl)c4)nn3)N(C#N)C[C@@H]2CC[C@@H]1O
Standard InChI: InChI=1S/C30H31ClN6O3/c1-40-30(39)28-23-14-26(36(17-32)15-19(23)9-10-27(28)38)29-22(21-7-2-3-8-24(21)33-29)11-12-37-16-25(34-35-37)18-5-4-6-20(31)13-18/h2-8,13,16,19,23,26-28,33,38H,9-12,14-15H2,1H3/t19-,23-,26-,27-,28+/m0/s1
Standard InChI Key: ZNXVYSTWUAFJFS-PPUVJRIJSA-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: 559.07 | Molecular Weight (Monoisotopic): 558.2146 | AlogP: 4.73 | #Rotatable Bonds: 6 |
| Polar Surface Area: 120.06 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.74 | CX LogD: 4.74 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.26 | Np Likeness Score: -0.16 |
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):