ID: ALA3274604
Chembl Id: CHEMBL3274604
PubChem CID: 6478432
Max Phase: Preclinical
Molecular Formula: C38H48N2O11
Molecular Weight: 708.81
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c5c(c(O)c4c3C2=O)CNC(=N5)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
Standard InChI: InChI=1S/C38H48N2O11/c1-16-11-10-12-17(2)37-39-15-23-28(40-37)33(46)26-25(32(23)45)27-35(21(6)31(26)44)51-38(8,36(27)47)49-14-13-24(48-9)18(3)34(50-22(7)41)20(5)30(43)19(4)29(16)42/h10-14,16,18-20,24,29-30,34,42-46H,15H2,1-9H3,(H,39,40)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,24-,29-,30+,34+,38-/m0/s1
Standard InChI Key: DLGZLZUMTFFTKI-UPZFVJMDSA-N
| 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: 708.81 | Molecular Weight (Monoisotopic): 708.3258 | AlogP: 4.95 | #Rotatable Bonds: 2 |
| Polar Surface Area: 196.60 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 13 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 6.90 | CX Basic pKa: 5.67 | CX LogP: 4.01 | CX LogD: 3.56 |
| Aromatic Rings: 2 | Heavy Atoms: 51 | QED Weighted: 0.18 | Np Likeness Score: 2.13 |
| 1. McCarthy JR, Moore JL, Wysong DV.. (1977) 3-N-Substituted aminomethyl derivatives of rifamycin SV. A convenient method of synthesis, cyclization of certain derivatives, and anticellular and antiviral activities of several derivatives., 20 (10): [PMID:198544] [10.1021/jm00220a009] |
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