ID: ALA4290658
Chembl Id: CHEMBL4290658
PubChem CID: 145988022
Max Phase: Preclinical
Molecular Formula: C74H67Cl2N9O26S
Molecular Weight: 1601.36
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(=O)Nc1ccc(S(=O)(=O)N[C@H]2C(=O)N[C@@H]3Cc4ccc(c(Cl)c4)Oc4cc5cc(c4O)Oc4ccc(cc4Cl)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]4NC(=O)[C@H](NC(O)[C@@H]5NC(=O)[C@@H](NC3=O)c3cc(O)cc(c3)Oc3cc2ccc3O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2[C@H](C(=O)O)NC4=O)cc1
Standard InChI: InChI=1S/C74H67Cl2N9O26S/c1-28(87)77-36-7-9-40(10-8-36)112(105,106)85-59-32-5-12-47(92)51(21-32)107-39-18-34(17-37(89)24-39)57-69(99)82-58-35-22-52(108-49-13-3-30(15-43(49)75)16-45(67(97)80-57)79-71(59)101)63(94)53(23-35)109-50-14-6-33(20-44(50)76)66(111-74-61(78-29(2)88)65(96)64(95)54(27-86)110-74)62-72(102)83-60(73(103)104)42-25-38(90)26-48(93)55(42)41-19-31(4-11-46(41)91)56(68(98)84-62)81-70(58)100/h3-15,17-26,45,54,56-62,64-66,70,74,81,85-86,89-96,100H,16,27H2,1-2H3,(H,77,87)(H,78,88)(H,79,101)(H,80,97)(H,82,99)(H,83,102)(H,84,98)(H,103,104)/t45-,54-,56-,57+,58-,59-,60-,61-,62-,64-,65-,66-,70?,74+/m1/s1
Standard InChI Key: SVDHREQSRSSABE-QIXGOCHZSA-N
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| 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 |
| 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: 1601.36 | Molecular Weight (Monoisotopic): 1599.3295 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
| 1. Szűcs Z, Kelemen V, Le Thai S, Csávás M, Rőth E, Batta G, Stevaert A, Vanderlinden E, Naesens L, Herczegh P, Borbás A.. (2018) Structure-activity relationship studies of lipophilic teicoplanin pseudoaglycon derivatives as new anti-influenza virus agents., 157 [PMID:30170320] [10.1016/j.ejmech.2018.08.058] |
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