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ID: ALA3416692
Max Phase: Preclinical
Molecular Formula: C31H35N5O4
Molecular Weight: 541.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC[C@H](N)C(=O)Nc1cc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)ccc1N
Standard InChI: InChI=1S/C31H35N5O4/c1-2-3-12-25(33)30(38)35-27-16-21(14-15-24(27)32)29(37)36-28(31(39)40-19-20-9-5-4-6-10-20)17-22-18-34-26-13-8-7-11-23(22)26/h4-11,13-16,18,25,28,34H,2-3,12,17,19,32-33H2,1H3,(H,35,38)(H,36,37)/t25-,28-/m0/s1
Standard InChI Key: HNWIOZGMMTUVKP-LSYYVWMOSA-N
Associated Targets(Human)
Endoplasmic reticulum aminopeptidase 1 581 Activities
Endoplasmic reticulum aminopeptidase 2 387 Activities
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Cystinyl aminopeptidase 313 Activities
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Associated Targets(non-human)
Endoplasmic reticulum aminopeptidase 1 12 Activities
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Interleukin-1 receptor antagonist protein 23 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: 541.65 | Molecular Weight (Monoisotopic): 541.2689 | AlogP: 4.29 | #Rotatable Bonds: 12 |
| Polar Surface Area: 152.33 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.87 | CX Basic pKa: 8.28 | CX LogP: 4.18 | CX LogD: 3.25 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.13 | Np Likeness Score: -0.38 |
References
| 1. Papakyriakou A, Zervoudi E, Tsoukalidou S, Mauvais FX, Sfyroera G, Mastellos DC, van Endert P, Theodorakis EA, Vourloumis D, Stratikos E.. (2015) 3,4-diaminobenzoic acid derivatives as inhibitors of the oxytocinase subfamily of M1 aminopeptidases with immune-regulating properties., 58 (3): [PMID:25635706] [10.1021/jm501867s] |
Source
Source(1):