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ID: ALA2397482
Max Phase: Preclinical
Molecular Formula: C19H23N3O2
Molecular Weight: 325.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Standard InChI: InChI=1S/C19H23N3O2/c1-21-17(13-15-10-6-3-7-11-15)19(24)22-16(18(20)23)12-14-8-4-2-5-9-14/h2-11,16-17,21H,12-13H2,1H3,(H2,20,23)(H,22,24)/t16-,17-/m0/s1
Standard InChI Key: FDQKVVSGMVCGPK-IRXDYDNUSA-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: 325.41 | Molecular Weight (Monoisotopic): 325.1790 | AlogP: 1.03 | #Rotatable Bonds: 8 |
| Polar Surface Area: 84.22 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.70 | CX Basic pKa: 8.34 | CX LogP: 1.82 | CX LogD: 0.84 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.68 | Np Likeness Score: 0.10 |
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):