| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2335204
Max Phase: Preclinical
Molecular Formula: C39H43N9O9S
Molecular Weight: 813.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)c1cc(-c2sc(NC(=O)c3ccccc3)nc2C)n[nH]1)C(=O)O
Standard InChI: InChI=1S/C39H43N9O9S/c1-5-19(2)31(38(56)57)45-36(54)28(17-30(49)50)44-35(53)27(15-23-18-40-25-14-10-9-13-24(23)25)43-33(51)21(4)41-37(55)29-16-26(47-48-29)32-20(3)42-39(58-32)46-34(52)22-11-7-6-8-12-22/h6-14,16,18-19,21,27-28,31,40H,5,15,17H2,1-4H3,(H,41,55)(H,43,51)(H,44,53)(H,45,54)(H,47,48)(H,49,50)(H,56,57)(H,42,46,52)/t19-,21-,27-,28+,31-/m0/s1
Standard InChI Key: UYWDJZOARTZSAE-SCVYSYFFSA-N
Associated Targets(Human)
Phospholipase A2 group IIA 1079 Activities
Disintegrin and metalloproteinase domain-containing protein 15 2 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 813.89 | Molecular Weight (Monoisotopic): 813.2904 | AlogP: 3.00 | #Rotatable Bonds: 18 |
| Polar Surface Area: 277.46 | Molecular Species: ACID | HBA: 10 | HBD: 9 |
| #RO5 Violations: 2 | HBA (Lipinski): 18 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.56 | CX Basic pKa: 0.77 | CX LogP: 2.75 | CX LogD: -3.60 |
| Aromatic Rings: 5 | Heavy Atoms: 58 | QED Weighted: 0.06 | Np Likeness Score: -0.74 |
References
| 1. Ye L, Dickerson T, Kaur H, Takada YK, Fujita M, Liu R, Knapp JM, Lam KS, Schore NE, Kurth MJ, Takada Y.. (2013) Identification of inhibitors against interaction between pro-inflammatory sPLA2-IIA protein and integrin αvβ3., 23 (1): [PMID:23164706] [10.1016/j.bmcl.2012.10.080] |
Source
Source(1):