| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3289070
Max Phase: Preclinical
Molecular Formula: C42H57N3O3
Molecular Weight: 651.94
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C(Cc1ccccc1)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/C42H57N3O3/c1-26-16-19-42(37(47)45-31(36(46)48-8)22-28-12-10-9-11-13-28)21-20-40(6)30(34(42)27(26)2)14-15-33-39(5)23-29-24-43-25-44-35(29)38(3,4)32(39)17-18-41(33,40)7/h9-14,24-27,31-34H,15-23H2,1-8H3,(H,45,47)/t26-,27+,31?,32+,33-,34+,39+,40-,41-,42+/m1/s1
Standard InChI Key: ROINLXVKCNAWIS-HTHPJJGESA-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: 651.94 | Molecular Weight (Monoisotopic): 651.4400 | AlogP: 8.05 | #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: 12.65 | CX Basic pKa: 1.93 | CX LogP: 8.30 | CX LogD: 8.30 |
| Aromatic Rings: 2 | Heavy Atoms: 48 | QED Weighted: 0.26 | Np Likeness Score: 1.65 |
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):