| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3792916
Max Phase: Preclinical
Molecular Formula: C26H33N5O3
Molecular Weight: 463.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)Nc1ccccc1N)CC(C)C
Standard InChI: InChI=1S/C26H33N5O3/c1-16(2)12-17(14-24(32)30-22-11-7-5-9-20(22)27)25(33)31-23(26(34)28-3)13-18-15-29-21-10-6-4-8-19(18)21/h4-11,15-17,23,29H,12-14,27H2,1-3H3,(H,28,34)(H,30,32)(H,31,33)/t17-,23+/m1/s1
Standard InChI Key: NAWGHIRDAOVKEY-HXOBKFHXSA-N
Associated Targets(Human)
MMP-2/MMP-9 120 Activities
Matrix metalloproteinase 9 6779 Activities
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Matrix metalloproteinase-2 6627 Activities
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HEY 175 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 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: 463.58 | Molecular Weight (Monoisotopic): 463.2583 | AlogP: 3.21 | #Rotatable Bonds: 10 |
| Polar Surface Area: 129.11 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.83 | CX Basic pKa: 3.39 | CX LogP: 2.56 | CX LogD: 2.56 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.30 | Np Likeness Score: -0.35 |
References
| 1. Song J, Peng P, Chang J, Liu MM, Yu JM, Zhou L, Sun X.. (2016) Selective non-zinc binding MMP-2 inhibitors: Novel benzamide Ilomastat analogs with anti-tumor metastasis., 26 (9): [PMID:27038494] [10.1016/j.bmcl.2016.03.064] |
Source
Source(1):