ID: ALA3274600
Chembl Id: CHEMBL3274600
PubChem CID: 6474025
Max Phase: Preclinical
Molecular Formula: C39H52N2O12
Molecular Weight: 740.85
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNCc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N2)O4
Standard InChI: InChI=1S/C39H52N2O12/c1-17-12-11-13-18(2)38(49)41-29-24(16-40-9)33(46)26-27(34(29)47)32(45)22(6)36-28(26)37(48)39(8,53-36)51-15-14-25(50-10)19(3)35(52-23(7)42)21(5)31(44)20(4)30(17)43/h11-15,17,19-21,25,30-31,35,40,43-47H,16H2,1-10H3,(H,41,49)/b12-11+,15-14+,18-13-/t17-,19+,20+,21+,25-,30-,31+,35+,39-/m0/s1
Standard InChI Key: QKOQHNFJQIUIDQ-NASBSWOMSA-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: 740.85 | Molecular Weight (Monoisotopic): 740.3520 | AlogP: 4.47 | #Rotatable Bonds: 4 |
| Polar Surface Area: 213.34 | Molecular Species: BASE | HBA: 13 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 6.90 | CX Basic pKa: 10.02 | CX LogP: 2.41 | CX LogD: 2.45 |
| Aromatic Rings: 2 | Heavy Atoms: 53 | QED Weighted: 0.13 | Np Likeness Score: 2.16 |
| 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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