ID: ALA174862
Max Phase: Preclinical
Molecular Formula: C49H60N8O12
Molecular Weight: 953.06
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)NC1C(OCc2ccccc2)OC(CO)C(O)C1OC(C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(=O)NCCCCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O
Standard InChI: InChI=1S/C49H60N8O12/c1-28(68-43-41(52-29(2)59)49(69-38(26-58)42(43)62)67-27-30-12-5-3-6-13-30)47(65)56-23-11-16-37(56)46(64)55-36(44(50)63)20-21-39(60)51-22-10-4-7-17-40(61)53-32-18-19-35-31(24-32)25-57-45(54-35)33-14-8-9-15-34(33)48(57)66/h3,5-6,8-9,12-15,18-19,24,28,36-38,41-43,49,58,62H,4,7,10-11,16-17,20-23,25-27H2,1-2H3,(H2,50,63)(H,51,60)(H,52,59)(H,53,61)(H,55,64)/t28?,36-,37+,38?,41?,42?,43?,49?/m0/s1
Standard InChI Key: REVGIQDZGGALGG-SEWAZOQPSA-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: 953.06 | Molecular Weight (Monoisotopic): 952.4331 | AlogP: 1.66 | #Rotatable Bonds: 21 |
| Polar Surface Area: 280.62 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 20 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.93 | CX Basic pKa: 4.02 | CX LogP: 0.38 | CX LogD: 0.38 |
| Aromatic Rings: 3 | Heavy Atoms: 69 | QED Weighted: 0.08 | Np Likeness Score: -0.05 |
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):