ID: ALA174368
Max Phase: Preclinical
Molecular Formula: C48H60N8O12
Molecular Weight: 941.05
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)NC1C(OCc2ccccc2)OC(CO)C(O)C1OCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)NCCCCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O)C(C)C
Standard InChI: InChI=1S/C48H60N8O12/c1-27(2)40(55-39(61)26-66-43-41(51-28(3)58)48(68-36(24-57)42(43)62)67-25-29-12-6-4-7-13-29)46(64)54-35(44(49)63)19-20-37(59)50-21-11-5-8-16-38(60)52-31-17-18-34-30(22-31)23-56-45(53-34)32-14-9-10-15-33(32)47(56)65/h4,6-7,9-10,12-15,17-18,22,27,35-36,40-43,48,57,62H,5,8,11,16,19-21,23-26H2,1-3H3,(H2,49,63)(H,50,59)(H,51,58)(H,52,60)(H,54,64)(H,55,61)/t35-,36?,40-,41?,42?,43?,48?/m0/s1
Standard InChI Key: FBTQLKLTKWNSBS-TUVKSWFYSA-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: 941.05 | Molecular Weight (Monoisotopic): 940.4331 | AlogP: 1.43 | #Rotatable Bonds: 23 |
| 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: 11.70 | CX Basic pKa: 4.02 | CX LogP: 0.42 | CX LogD: 0.42 |
| Aromatic Rings: 3 | Heavy Atoms: 68 | QED Weighted: 0.06 | Np Likeness Score: 0.00 |
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):