ID: ALA435730
Max Phase: Preclinical
Molecular Formula: C43H50N8O12
Molecular Weight: 870.92
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)NCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O
Standard InChI: InChI=1S/C43H50N8O12/c1-23(46-35(56)22-61-38-36(47-24(2)53)43(63-32(20-52)37(38)57)62-21-25-8-4-3-5-9-25)41(59)50-31(39(44)58)14-15-33(54)45-17-16-34(55)48-27-12-13-30-26(18-27)19-51-40(49-30)28-10-6-7-11-29(28)42(51)60/h3-13,18,23,31-32,36-38,43,52,57H,14-17,19-22H2,1-2H3,(H2,44,58)(H,45,54)(H,46,56)(H,47,53)(H,48,55)(H,50,59)/t23-,31-,32?,36?,37?,38?,43?/m0/s1
Standard InChI Key: RHGQWERMNCHQPP-GDTDHPIESA-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: 870.92 | Molecular Weight (Monoisotopic): 870.3548 | AlogP: -0.38 | #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: 11.61 | CX Basic pKa: 4.02 | CX LogP: -1.64 | CX LogD: -1.64 |
| Aromatic Rings: 3 | Heavy Atoms: 63 | QED Weighted: 0.08 | Np Likeness Score: -0.10 |
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):