| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4528721
Max Phase: Preclinical
Molecular Formula: C53H64N12O8
Molecular Weight: 997.17
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CCN1CC#CCN(NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)CCCC1
Standard InChI: InChI=1S/C53H64N12O8/c1-5-24-64-25-14-13-23-43(47(54)67)59-51(71)44(28-36-17-7-6-8-18-36)61-52(72)45(29-37-31-55-41-21-11-9-19-39(37)41)60-48(68)33(2)58-50(70)46(30-38-32-56-42-22-12-10-20-40(38)42)62-53(73)65(27-16-15-26-64)63-49(69)34(3)57-35(4)66/h5-12,17-22,31-34,43-46,55-56H,1,13-14,23-30H2,2-4H3,(H2,54,67)(H,57,66)(H,58,70)(H,59,71)(H,60,68)(H,61,72)(H,62,73)(H,63,69)/t33-,34-,43-,44+,45-,46+/m0/s1
Standard InChI Key: BXUFEDJHTDQEGK-WTRJQWOUSA-N
Associated Targets(non-human)
Cd36 Platelet glycoprotein 4 (181 Activities)
Cd36 Platelet glycoprotein 4 (161 Activities)
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RAW264.7 (28094 Activities)
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Mus musculus (284745 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
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: 997.17 | Molecular Weight (Monoisotopic): 996.4970 | AlogP: 1.73 | #Rotatable Bonds: 12 |
| Polar Surface Area: 284.85 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 10 |
| #RO5 Violations: 2 | HBA (Lipinski): 20 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.38 | CX Basic pKa: 8.11 | CX LogP: 1.94 | CX LogD: 1.14 |
| Aromatic Rings: 5 | Heavy Atoms: 73 | QED Weighted: 0.06 | Np Likeness Score: 0.20 |
References
| 1. Danelius E, Ohm RG, Ahsanullah, Mulumba M, Ong H, Chemtob S, Erdelyi M, Lubell WD.. (2019) Dynamic Chirality in the Mechanism of Action of Allosteric CD36 Modulators of Macrophage-Driven Inflammation., 62 (24): [PMID:31774287] [10.1021/acs.jmedchem.9b00918] |
| 2. (2018) Novel cyclic peptides and uses thereof, |
| 3. Ohm RG, Mulumba M, Chingle RM, Ahsanullah, Zhang J, Chemtob S, Ong H, Lubell WD.. (2021) Diversity-Oriented A3-Macrocyclization for Studying Influences of Ring-Size and Shape of Cyclic Peptides: CD36 Receptor Modulators., 64 (13.0): [PMID:34161728] [10.1021/acs.jmedchem.1c00642] |
Source
Source(2):