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ID: ALA3288777
Max Phase: Preclinical
Molecular Formula: C40H55N3O3
Molecular Weight: 625.90
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)Cc5nc6ccccc6nc5C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Standard InChI: InChI=1S/C40H55N3O3/c1-9-46-32(44)23-41-35(45)40-19-16-24(2)25(3)33(40)26-14-15-31-37(6)22-29-34(43-28-13-11-10-12-27(28)42-29)36(4,5)30(37)17-18-39(31,8)38(26,7)20-21-40/h10-14,24-25,30-31,33H,9,15-23H2,1-8H3,(H,41,45)/t24-,25+,30+,31-,33+,37+,38-,39-,40+/m1/s1
Standard InChI Key: JYHUASBFLUERAB-WSDFUILTSA-N
Associated Targets(Human)
Tryptophan 5-hydroxylase 1 286 Activities
Associated Targets(non-human)
Tryptophan 5-monooxygenase 1 158 Activities
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Tryptophan 5-hydroxylase 2 3 Activities
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Rattus norvegicus 775804 Activities
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Brain 4256 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 625.90 | Molecular Weight (Monoisotopic): 625.4243 | AlogP: 7.98 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.18 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.92 | CX Basic pKa: 1.92 | CX LogP: 7.55 | CX LogD: 7.55 |
| Aromatic Rings: 2 | Heavy Atoms: 46 | QED Weighted: 0.28 | Np Likeness Score: 1.68 |
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):