ID: ALA5306699
Max Phase: Preclinical
Molecular Formula: C32H40BrN5O5
Molecular Weight: 654.61
Associated Items:
Representations
Canonical SMILES: CC(C)CC1C(=O)N2CCCC2C2(O)OC(NC(=O)C3C=C4c5cccc6[nH]c(Br)c(c56)CC4N(C)C3)(C(C)C)C(=O)N12
Standard InChI: InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)
Standard InChI Key: OZVBMTJYIDMWIL-UHFFFAOYSA-N
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 654.61 | Molecular Weight (Monoisotopic): 653.2213 | AlogP: 3.19 | #Rotatable Bonds: 5 |
| Polar Surface Area: 118.21 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.69 | CX Basic pKa: 6.71 | CX LogP: 3.89 | CX LogD: 3.80 |
| Aromatic Rings: 2 | Heavy Atoms: 43 | QED Weighted: 0.46 | Np Likeness Score: 1.29 |
References
| 1. Zimmermann M, Zimmermann-Kogadeeva M, Wegmann R, Goodman AL.. (2019) Mapping human microbiome drug metabolism by gut bacteria and their genes., 570 (7762): [PMID:31158845] [10.1038/s41586-019-1291-3] |
Source
Source(1):