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ID: ALA2397488
Max Phase: Preclinical
Molecular Formula: C20H23N3O2
Molecular Weight: 337.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1NCC[C@@H]1c1ccccc1
Standard InChI: InChI=1S/C20H23N3O2/c21-19(24)17(13-14-7-3-1-4-8-14)23-20(25)18-16(11-12-22-18)15-9-5-2-6-10-15/h1-10,16-18,22H,11-13H2,(H2,21,24)(H,23,25)/t16-,17+,18-/m1/s1
Standard InChI Key: SHBYTXUAOAQZPN-FGTMMUONSA-N
Associated Targets(Human)
Caco-2 12174 Activities
Liver microsomes 16955 Activities
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Associated Targets(non-human)
CHO-K1 1115 Activities
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CHO 4503 Activities
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Neurokinin 1 receptor 938 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: 337.42 | Molecular Weight (Monoisotopic): 337.1790 | AlogP: 1.34 | #Rotatable Bonds: 6 |
| Polar Surface Area: 84.22 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.64 | CX Basic pKa: 9.22 | CX LogP: 1.71 | CX LogD: -0.09 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.74 | Np Likeness Score: 0.06 |
References
| 1. Fransson R, Sköld C, Kratz JM, Svensson R, Artursson P, Nyberg F, Hallberg M, Sandström A.. (2013) Constrained H-Phe-Phe-NH2 analogues with high affinity to the substance P 1-7 binding site and with improved metabolic stability and cell permeability., 56 (12): [PMID:23735006] [10.1021/jm400209h] |
Source
Source(1):