ID: ALA177318
Max Phase: Preclinical
Molecular Formula: C41H47N7O11
Molecular Weight: 813.86
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)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O
Standard InChI: InChI=1S/C41H47N7O11/c1-21(43-39(55)22(2)58-35-33(44-23(3)50)41(59-31(19-49)34(35)52)57-20-24-9-5-4-6-10-24)38(54)47-30(36(42)53)15-16-32(51)45-26-13-14-29-25(17-26)18-48-37(46-29)27-11-7-8-12-28(27)40(48)56/h4-14,17,21-22,30-31,33-35,41,49,52H,15-16,18-20H2,1-3H3,(H2,42,53)(H,43,55)(H,44,50)(H,45,51)(H,47,54)/t21-,22?,30-,31?,33?,34?,35?,41?/m0/s1
Standard InChI Key: NYCXUNMUYOFJBL-FUKUKNGHSA-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: 813.86 | Molecular Weight (Monoisotopic): 813.3334 | AlogP: 0.50 | #Rotatable Bonds: 16 |
| Polar Surface Area: 260.31 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.56 | CX Basic pKa: 4.02 | CX LogP: -0.21 | CX LogD: -0.21 |
| Aromatic Rings: 3 | Heavy Atoms: 59 | QED Weighted: 0.10 | Np Likeness Score: 0.18 |
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):