| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3289053
Max Phase: Preclinical
Molecular Formula: C41H57N3O3
Molecular Weight: 639.93
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(-c6ccccc6)c5C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Standard InChI: InChI=1S/C41H57N3O3/c1-9-47-33(45)25-42-36(46)41-20-17-26(2)27(3)34(41)30-15-16-32-38(6)23-28-24-43-44(29-13-11-10-12-14-29)35(28)37(4,5)31(38)18-19-40(32,8)39(30,7)21-22-41/h10-15,24,26-27,31-32,34H,9,16-23,25H2,1-8H3,(H,42,46)/t26-,27+,31+,32-,34+,38+,39-,40-,41+/m1/s1
Standard InChI Key: PGGBEGVRZQKSFO-WUFQSKSXSA-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: 639.93 | Molecular Weight (Monoisotopic): 639.4400 | AlogP: 8.22 | #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: 7.97 | CX LogD: 7.97 |
| Aromatic Rings: 2 | Heavy Atoms: 47 | QED Weighted: 0.26 | Np Likeness Score: 1.17 |
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):