ID: ALA4165525
Chembl Id: CHEMBL4165525
PubChem CID: 145952624
Max Phase: Preclinical
Molecular Formula: C48H68N6O10
Molecular Weight: 889.10
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@H](C)[C@@H](OC(=O)CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
Standard InChI: InChI=1S/C48H68N6O10/c1-9-32(4)42(64-41(56)25-24-34-18-12-10-13-19-34)47(61)53-26-16-22-36(53)43(57)49-30-40(55)51(6)38(28-31(2)3)44(58)50-33(5)45(59)52(7)39(29-35-20-14-11-15-21-35)46(60)54-27-17-23-37(54)48(62)63-8/h10-15,18-21,31-33,36-39,42H,9,16-17,22-30H2,1-8H3,(H,49,57)(H,50,58)/t32-,33-,36-,37-,38-,39+,42+/m0/s1
Standard InChI Key: NKGPNURNPPOXTJ-GUBAZUDTSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 889.10 | Molecular Weight (Monoisotopic): 888.4997 | AlogP: 3.30 | #Rotatable Bonds: 21 |
| Polar Surface Area: 192.04 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 16 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.20 | CX Basic pKa: ┄ | CX LogP: 3.84 | CX LogD: 3.84 |
| Aromatic Rings: 2 | Heavy Atoms: 64 | QED Weighted: 0.18 | Np Likeness Score: -0.10 |
| 1. Al-Awadhi FH, Gao B, Rezaei MA, Kwan JC, Li C, Ye T, Paul VJ, Luesch H.. (2018) Discovery, Synthesis, Pharmacological Profiling, and Biological Characterization of Brintonamides A-E, Novel Dual Protease and GPCR Modulators from a Marine Cyanobacterium., 61 (14): [PMID:30015488] [10.1021/acs.jmedchem.8b00885] |
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