| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3289061
Max Phase: Preclinical
Molecular Formula: C38H58N2O4
Molecular Weight: 606.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C(CC(C)C)NC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)Cc5cnoc5C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Standard InChI: InChI=1S/C38H58N2O4/c1-22(2)19-27(32(41)43-10)40-33(42)38-16-13-23(3)24(4)30(38)26-11-12-29-35(7)20-25-21-39-44-31(25)34(5,6)28(35)14-15-37(29,9)36(26,8)17-18-38/h11,21-24,27-30H,12-20H2,1-10H3,(H,40,42)/t23-,24+,27?,28+,29-,30+,35+,36-,37-,38+/m1/s1
Standard InChI Key: UZWJJEGWOBILMW-HSEBTMDUSA-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: 606.89 | Molecular Weight (Monoisotopic): 606.4397 | AlogP: 8.05 | #Rotatable Bonds: 5 |
| Polar Surface Area: 81.43 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.75 | CX Basic pKa: 1.16 | CX LogP: 7.72 | CX LogD: 7.72 |
| Aromatic Rings: 1 | Heavy Atoms: 44 | QED Weighted: 0.27 | Np Likeness Score: 1.78 |
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):