ID: ALA435905
Max Phase: Preclinical
Molecular Formula: C46H56N8O12
Molecular Weight: 913.00
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)NC1C(OCc2ccccc2)OC(CO)C(O)C1OCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)NCCCCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O
Standard InChI: InChI=1S/C46H56N8O12/c1-26(49-38(59)25-64-41-39(50-27(2)56)46(66-35(23-55)40(41)60)65-24-28-11-5-3-6-12-28)44(62)53-34(42(47)61)18-19-36(57)48-20-10-4-7-15-37(58)51-30-16-17-33-29(21-30)22-54-43(52-33)31-13-8-9-14-32(31)45(54)63/h3,5-6,8-9,11-14,16-17,21,26,34-35,39-41,46,55,60H,4,7,10,15,18-20,22-25H2,1-2H3,(H2,47,61)(H,48,57)(H,49,59)(H,50,56)(H,51,58)(H,53,62)/t26-,34-,35?,39?,40?,41?,46?/m0/s1
Standard InChI Key: GWQWQCJJTXJODG-FOVZPGENSA-N
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 913.00 | Molecular Weight (Monoisotopic): 912.4018 | AlogP: 0.79 | #Rotatable Bonds: 22 |
| Polar Surface Area: 289.41 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 20 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.66 | CX Basic pKa: 4.02 | CX LogP: -0.46 | CX LogD: -0.46 |
| Aromatic Rings: 3 | Heavy Atoms: 66 | QED Weighted: 0.06 | Np Likeness Score: -0.02 |
References
| 1. Dzierzbicka K, Trzonkowski P, Sewerynek P, Myśliwski A.. (2003) Synthesis and cytotoxic activity of conjugates of muramyl and normuramyl dipeptides with batracylin derivatives., 46 (6): [PMID:12620074] [10.1021/jm021067v] |
Source
Source(1):