| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3289054
Max Phase: Preclinical
Molecular Formula: C44H63N3O3
Molecular Weight: 682.01
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C(CC(C)C)NC(=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/C44H63N3O3/c1-27(2)24-33(38(48)50-10)46-39(49)44-21-18-28(3)29(4)36(44)32-16-17-35-41(7)25-30-26-45-47(31-14-12-11-13-15-31)37(30)40(5,6)34(41)19-20-43(35,9)42(32,8)22-23-44/h11-16,26-29,33-36H,17-25H2,1-10H3,(H,46,49)/t28-,29+,33?,34+,35-,36+,41+,42-,43-,44+/m1/s1
Standard InChI Key: QOFVOCFWHVFHBV-JOMQFPRFSA-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: 682.01 | Molecular Weight (Monoisotopic): 681.4869 | AlogP: 9.25 | #Rotatable Bonds: 6 |
| 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: 12.78 | CX Basic pKa: 1.90 | CX LogP: 9.44 | CX LogD: 9.44 |
| Aromatic Rings: 2 | Heavy Atoms: 50 | QED Weighted: 0.24 | Np Likeness Score: 1.33 |
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):