| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3719296
Max Phase: Preclinical
Molecular Formula: C30H33N7O4
Molecular Weight: 555.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)NCCC[C@H](C(N)=O)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)N3CCOCC3)ccc21
Standard InChI: InChI=1S/C30H33N7O4/c31-27(38)26(10-5-13-34-30(32)33)37-25-12-11-21(29(39)36-14-16-40-17-15-36)19-24(25)35-28(37)20-6-4-9-23(18-20)41-22-7-2-1-3-8-22/h1-4,6-9,11-12,18-19,26H,5,10,13-17H2,(H2,31,38)(H4,32,33,34)/t26-/m1/s1
Standard InChI Key: HEACHFYTODVTGR-AREMUKBSSA-N
Associated Targets(Human)
Mas-related G-protein coupled receptor member X1 365 Activities
Mas-related G-protein coupled receptor member X2 67 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: 555.64 | Molecular Weight (Monoisotopic): 555.2594 | AlogP: 3.26 | #Rotatable Bonds: 10 |
| Polar Surface Area: 161.58 | Molecular Species: BASE | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 12.00 | CX LogP: 2.42 | CX LogD: 0.00 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.13 | Np Likeness Score: -1.08 |
References
| 1. (2008) Compounds for the treatment of pain and screening methods therefor, |
Source
Source(1):