| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3289059
Max Phase: Preclinical
Molecular Formula: C31H45NO3
Molecular Weight: 479.71
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)Cc6cnoc6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
Standard InChI: InChI=1S/C31H45NO3/c1-18-10-13-31(26(33)34)15-14-29(6)21(24(31)19(18)2)8-9-23-28(5)16-20-17-32-35-25(20)27(3,4)22(28)11-12-30(23,29)7/h8,17-19,22-24H,9-16H2,1-7H3,(H,33,34)/t18-,19+,22+,23-,24+,28+,29-,30-,31+/m1/s1
Standard InChI Key: OVGHMJBZXPVUGO-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: 479.71 | Molecular Weight (Monoisotopic): 479.3399 | AlogP: 7.43 | #Rotatable Bonds: 1 |
| Polar Surface Area: 63.33 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.68 | CX Basic pKa: 0.37 | CX LogP: 6.86 | CX LogD: 4.20 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.43 | Np Likeness Score: 2.47 |
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):