ID: ALA1425139
Chembl Id: CHEMBL1425139
PubChem CID: 22422904
Max Phase: Preclinical
Molecular Formula: C25H34N6OS
Molecular Weight: 466.66
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(Cc2c(C)nc3nc(SCC(=O)NCCCN4CCCCC4)nn3c2C)cc1
Standard InChI: InChI=1S/C25H34N6OS/c1-18-8-10-21(11-9-18)16-22-19(2)27-24-28-25(29-31(24)20(22)3)33-17-23(32)26-12-7-15-30-13-5-4-6-14-30/h8-11H,4-7,12-17H2,1-3H3,(H,26,32)
Standard InChI Key: ZEIMXTUOHJRXRT-UHFFFAOYSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 466.66 | Molecular Weight (Monoisotopic): 466.2515 | AlogP: 3.72 | #Rotatable Bonds: 9 |
| Polar Surface Area: 75.42 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.21 | CX LogP: 3.97 | CX LogD: 2.16 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.38 | Np Likeness Score: -2.09 |
| 1. PubChem BioAssay data set, |
Source(1):
