ID: ALA3185085
Max Phase: Preclinical
Molecular Formula: C25H28N8O2
Molecular Weight: 472.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
Standard InChI: InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3
Standard InChI Key: LTXREWYXXSTFRX-UHFFFAOYSA-N
Molecule Features
| Natural Product: Yes | 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 |
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: 472.55 | Molecular Weight (Monoisotopic): 472.2335 | AlogP: 1.15 | #Rotatable Bonds: 4 |
| Polar Surface Area: 116.86 | Molecular Species: BASE | HBA: 10 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.86 | CX LogP: 2.80 | CX LogD: 0.41 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.44 | Np Likeness Score: -1.31 |
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):