Calicheamicin gamma 1
ID: ALA4649898
PubChem CID: 156009461
Max Phase: Preclinical
Molecular Formula: C56H78IN3O21S4
Molecular Weight: 1384.41
Molecule Type: Unknown
Associated Items:
This compound is not in our inventory system
Names and Identifiers
Canonical SMILES: CCNC1COC(OC2C(O[C@H]3C#C/C=C\C#C[C@@](C)(O)C(=C/CSSSC)/C3=C(\NC(=O)OC)C(C)=O)OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC(C)C(O)C(OC)C5O)c(OC)c4OC)C(C)O3)C2O)CC1OC
Standard InChI: InChI=1S/C56H78IN3O21S4/c1-14-58-32-25-74-36(24-35(32)69-8)79-49-44(64)42(28(4)76-54(49)78-34-19-17-15-16-18-21-56(7,68)31(20-22-83-85-82-13)39(34)41(27(3)61)59-55(67)73-12)60-81-37-23-33(62)51(30(6)75-37)84-52(66)38-26(2)40(57)47(50(72-11)46(38)70-9)80-53-45(65)48(71-10)43(63)29(5)77-53/h15-16,20,28-30,32-37,42-45,48-49,51,53-54,58,60,62-65,68H,14,22-25H2,1-13H3,(H,59,67)/b16-15-,31-20+,41-39+/t28?,29?,30?,32?,33?,34-,35?,36?,37?,42?,43?,44?,45?,48?,49?,51?,53?,54?,56+/m0/s1
Standard InChI Key: FUKXLYUIGBLKFZ-JJOUNACTSA-N
Molfile:
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M ENDAlternative Forms
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
Calculated Properties
| Molecular Weight: 1384.41 | Molecular Weight (Monoisotopic): 1383.3055 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
References
| 1. Nicolaou KC.. (2005) Joys of molecules. 2. Endeavors in chemical biology and medicinal chemistry., 48 (18): [PMID:16134928] [10.1021/jm050524f] |
| 2. Nicolaou KC.. (2005) Joys of molecules. 2. Endeavors in chemical biology and medicinal chemistry., 48 (18): [PMID:16134928] [10.1021/jm050524f] |
Source
Source(1):