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ID: ALA3716029
Max Phase: Preclinical
Molecular Formula: C38H42N8O3
Molecular Weight: 658.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(N2CCN(C(=O)c3ccc4c(c3)nc(-c3cccc(Oc5ccccc5)c3)n4[C@@H](CCCNC(=N)N)C(N)=O)CC2C)c1
Standard InChI: InChI=1S/C38H42N8O3/c1-25-9-6-11-29(21-25)45-20-19-44(24-26(45)2)37(48)28-16-17-33-32(23-28)43-36(46(33)34(35(39)47)15-8-18-42-38(40)41)27-10-7-14-31(22-27)49-30-12-4-3-5-13-30/h3-7,9-14,16-17,21-23,26,34H,8,15,18-20,24H2,1-2H3,(H2,39,47)(H4,40,41,42)/t26?,34-/m0/s1
Standard InChI Key: UQVCYLRXNFFGEG-BFZOCEIISA-N
Associated Targets(Human)
Mas-related G-protein coupled receptor member X1 365 Activities
Mas-related G-protein coupled receptor member X2 67 Activities
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Associated Targets(non-human)
Mas-related G protein-coupled receptor X1 8 Activities
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Mas-related G-protein coupled receptor member X2 8 Activities
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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: 658.81 | Molecular Weight (Monoisotopic): 658.3380 | AlogP: 5.44 | #Rotatable Bonds: 11 |
| Polar Surface Area: 155.59 | Molecular Species: BASE | HBA: 7 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: | CX Basic pKa: 12.00 | CX LogP: 5.30 | CX LogD: 2.89 |
| Aromatic Rings: 5 | Heavy Atoms: 49 | QED Weighted: 0.08 | Np Likeness Score: -1.15 |
References
| 1. (2008) Compounds for the treatment of pain and screening methods therefor, |
Source
Source(1):