| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3289068
Max Phase: Preclinical
Molecular Formula: C36H53N3O3
Molecular Weight: 575.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)CNC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)Cc5cncnc5C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Standard InChI: InChI=1S/C36H53N3O3/c1-9-42-28(40)20-38-31(41)36-15-12-22(2)23(3)29(36)25-10-11-27-33(6)18-24-19-37-21-39-30(24)32(4,5)26(33)13-14-35(27,8)34(25,7)16-17-36/h10,19,21-23,26-27,29H,9,11-18,20H2,1-8H3,(H,38,41)/t22-,23+,26+,27-,29+,33+,34-,35-,36+/m1/s1
Standard InChI Key: SPFKWRMKBKNTJY-BMWPPLOPSA-N
Associated Targets(non-human)
Tryptophan 5-monooxygenase 1 158 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 575.84 | Molecular Weight (Monoisotopic): 575.4087 | AlogP: 6.83 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.18 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.93 | CX Basic pKa: 1.92 | CX LogP: 6.43 | CX LogD: 6.43 |
| Aromatic Rings: 1 | Heavy Atoms: 42 | QED Weighted: 0.31 | Np Likeness Score: 1.68 |
References
| 1. Fu HJ, Zhou YR, Bao BH, Jia MX, Zhao Y, Zhang L, Li JX, He HL, Zhou XM.. (2014) Tryptophan hydroxylase 1 (Tph-1)-targeted bone anabolic agents for osteoporosis., 57 (11): [PMID:24844139] [10.1021/jm5002293] |
Source
Source(1):