| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3289063
Max Phase: Preclinical
Molecular Formula: C31H43NO3
Molecular Weight: 477.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
Standard InChI: InChI=1S/C31H43NO3/c1-18-10-13-31(26(34)35)15-14-29(6)21(24(31)19(18)2)8-9-23-28(5)16-20(17-32)25(33)27(3,4)22(28)11-12-30(23,29)7/h8,16,18-19,22-24H,9-15H2,1-7H3,(H,34,35)/t18-,19+,22+,23-,24+,28+,29-,30-,31+/m1/s1
Standard InChI Key: CIYXVIQBEAQCQV-SCKKLSKKSA-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: 477.69 | Molecular Weight (Monoisotopic): 477.3243 | AlogP: 6.97 | #Rotatable Bonds: 1 |
| Polar Surface Area: 78.16 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.76 | CX Basic pKa: | CX LogP: 6.96 | CX LogD: 4.37 |
| Aromatic Rings: 0 | Heavy Atoms: 35 | QED Weighted: 0.41 | Np Likeness Score: 2.58 |
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):