ID: ALA4110913
PubChem CID: 89117526
Max Phase: Preclinical
Molecular Formula: C66H101Cl2N5O17
Molecular Weight: 1307.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(=O)N3CCOCC3)[C@H]2O)[C@](C)(OC)CCC[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCN(Cc3c(Cl)cncc3Cl)c3ccc(OC)c(OC4CCCC4)c3)C(=O)O[C@]12C
Standard InChI: InChI=1S/C66H101Cl2N5O17/c1-15-52-66(10)57(73(63(79)90-66)27-19-26-72(37-46-47(67)35-69-36-48(46)68)44-23-24-50(80-12)51(33-44)86-45-21-16-17-22-45)40(4)54(74)38(2)20-18-25-64(8,81-13)59(89-61-55(75)49(32-39(3)84-61)70(11)62(78)71-28-30-83-31-29-71)41(5)56(42(6)60(77)87-52)88-53-34-65(9,82-14)58(76)43(7)85-53/h23-24,33,35-36,38-43,45,49,52-53,55-59,61,75-76H,15-22,25-32,34,37H2,1-14H3/t38-,39-,40+,41+,42-,43+,49+,52-,53+,55-,56+,57-,58+,59-,61+,64-,65-,66-/m1/s1
Standard InChI Key: SCABCFOJJJCLDH-QBGOHQSZSA-N
Molfile:
RDKit 2D
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M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 1307.46 | Molecular Weight (Monoisotopic): 1305.6570 | 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: ┄ |
| 1. (2014) Macrolides and their use, |
Source(1):