| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3809413
Max Phase: Preclinical
Molecular Formula: C31H38N6
Molecular Weight: 494.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCc1cc(CN3CCN(C)CC3)ccc1N2
Standard InChI: InChI=1S/C31H38N6/c1-5-29-34-30-21(2)16-22(3)32-31(30)37(29)20-24-7-11-28-26(18-24)9-8-25-17-23(6-10-27(25)33-28)19-36-14-12-35(4)13-15-36/h6-7,10-11,16-18,33H,5,8-9,12-15,19-20H2,1-4H3
Standard InChI Key: INKZQGYAHPSKHM-UHFFFAOYSA-N
Associated Targets(Human)
GPR4 Tchem G-protein coupled receptor 4 (124 Activities)
GPR65 Tbio Psychosine receptor (13 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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GPR68 Tchem Ovarian cancer G-protein coupled receptor 1 (279 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 494.69 | Molecular Weight (Monoisotopic): 494.3158 | AlogP: 5.25 | #Rotatable Bonds: 5 |
| Polar Surface Area: 49.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.03 | CX LogP: 5.62 | CX LogD: 4.89 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.41 | Np Likeness Score: -1.34 |
References
| 1. Fukuda H, Ito S, Watari K, Mogi C, Arisawa M, Okajima F, Kurose H, Shuto S.. (2016) Identification of a Potent and Selective GPR4 Antagonist as a Drug Lead for the Treatment of Myocardial Infarction., 7 (5): [PMID:27190599] [10.1021/acsmedchemlett.6b00014] |
Source
Source(1):