| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3289069
Max Phase: Preclinical
Molecular Formula: C39H59N3O3
Molecular Weight: 617.92
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)Cc5cncnc5C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Standard InChI: InChI=1S/C39H59N3O3/c1-23(2)19-28(33(43)45-10)42-34(44)39-16-13-24(3)25(4)31(39)27-11-12-30-36(7)20-26-21-40-22-41-32(26)35(5,6)29(36)14-15-38(30,9)37(27,8)17-18-39/h11,21-25,28-31H,12-20H2,1-10H3,(H,42,44)/t24-,25+,28?,29+,30-,31+,36+,37-,38-,39+/m1/s1
Standard InChI Key: NPYFHMGGGMBCTR-RYQBVYISSA-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: 617.92 | Molecular Weight (Monoisotopic): 617.4556 | AlogP: 7.85 | #Rotatable Bonds: 5 |
| 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: 12.77 | CX Basic pKa: 1.96 | CX LogP: 7.90 | CX LogD: 7.90 |
| Aromatic Rings: 1 | Heavy Atoms: 45 | QED Weighted: 0.27 | Np Likeness Score: 1.82 |
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):