ID: ALA368374
Max Phase: Preclinical
Molecular Formula: C44H52N8O12
Molecular Weight: 884.94
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)NC1C(OCc2ccccc2)OC(CO)C(O)C1OC(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)NCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O
Standard InChI: InChI=1S/C44H52N8O12/c1-23(47-42(60)24(2)63-38-36(48-25(3)54)44(64-33(21-53)37(38)57)62-22-26-9-5-4-6-10-26)41(59)51-32(39(45)58)15-16-34(55)46-18-17-35(56)49-28-13-14-31-27(19-28)20-52-40(50-31)29-11-7-8-12-30(29)43(52)61/h4-14,19,23-24,32-33,36-38,44,53,57H,15-18,20-22H2,1-3H3,(H2,45,58)(H,46,55)(H,47,60)(H,48,54)(H,49,56)(H,51,59)/t23-,24?,32-,33?,36?,37?,38?,44?/m0/s1
Standard InChI Key: QRJWZXGHKGCQFB-WCRBCGGISA-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: 884.94 | Molecular Weight (Monoisotopic): 884.3705 | AlogP: 0.01 | #Rotatable Bonds: 19 |
| 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: 11.64 | CX Basic pKa: 4.02 | CX LogP: -1.07 | CX LogD: -1.07 |
| Aromatic Rings: 3 | Heavy Atoms: 64 | QED Weighted: 0.08 | Np Likeness Score: 0.04 |
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):