| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4858221
Max Phase: Preclinical
Molecular Formula: C38H48N5O7PS
Molecular Weight: 749.87
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNC(=O)c1cccc(-c2sc(N)nc2CCOCP(=O)(N[C@@H](Cc2ccccc2)C(=O)OC(C)C)N[C@@H](Cc2ccccc2)C(=O)OC(C)C)c1
Standard InChI: InChI=1S/C38H48N5O7PS/c1-25(2)49-36(45)32(21-27-13-8-6-9-14-27)42-51(47,43-33(37(46)50-26(3)4)22-28-15-10-7-11-16-28)24-48-20-19-31-34(52-38(39)41-31)29-17-12-18-30(23-29)35(44)40-5/h6-18,23,25-26,32-33H,19-22,24H2,1-5H3,(H2,39,41)(H,40,44)(H2,42,43,47)/t32-,33-/m0/s1
Standard InChI Key: QJLSVFUHFSUHMQ-LQJZCPKCSA-N
Associated Targets(Human)
Brain adenylate cyclase 1 372 Activities
Adenylate cyclase type II 148 Activities
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Adenylate cyclase type III 24 Activities
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Associated Targets(non-human)
J774.A1 2436 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: 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 |
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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: 749.87 | Molecular Weight (Monoisotopic): 749.3012 | AlogP: 5.77 | #Rotatable Bonds: 19 |
| Polar Surface Area: 170.97 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.58 | CX Basic pKa: 4.57 | CX LogP: 4.99 | CX LogD: 4.99 |
| Aromatic Rings: 4 | Heavy Atoms: 52 | QED Weighted: 0.05 | Np Likeness Score: -0.45 |
References
| 1. Břehová P, Chaloupecká E, Česnek M, Skácel J, Dračínský M, Tloušťová E, Mertlíková-Kaiserová H, Soto-Velasquez MP, Watts VJ, Janeba Z.. (2021) Acyclic nucleoside phosphonates with 2-aminothiazole base as inhibitors of bacterial and mammalian adenylate cyclases., 222 [PMID:34102377] [10.1016/j.ejmech.2021.113581] |
Source
Source(1):