| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3286424
Max Phase: Preclinical
Molecular Formula: C41H56FN3O3
Molecular Weight: 657.92
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)Cc5cnn(-c6ccc(F)cc6)c5C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Standard InChI: InChI=1S/C41H56FN3O3/c1-9-48-33(46)24-43-36(47)41-19-16-25(2)26(3)34(41)30-14-15-32-38(6)22-27-23-44-45(29-12-10-28(42)11-13-29)35(27)37(4,5)31(38)17-18-40(32,8)39(30,7)20-21-41/h10-14,23,25-26,31-32,34H,9,15-22,24H2,1-8H3,(H,43,47)/t25-,26+,31+,32-,34+,38+,39-,40-,41+/m1/s1
Standard InChI Key: OIGZGHDHUPXQFM-BPIVYZEZSA-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: 657.92 | Molecular Weight (Monoisotopic): 657.4306 | AlogP: 8.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 73.22 | 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: 1.85 | CX LogP: 8.12 | CX LogD: 8.12 |
| Aromatic Rings: 2 | Heavy Atoms: 48 | QED Weighted: 0.26 | Np Likeness Score: 0.99 |
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):