Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
ID: ALA1161154
Max Phase: Preclinical
Molecular Formula: C29H34N10
Molecular Weight: 522.66
Molecule Type: Small molecule
Associated Items:
ID: ALA1161154
Max Phase: Preclinical
Molecular Formula: C29H34N10
Molecular Weight: 522.66
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=C(NN=C/C=C/c1ccc(-c2cn3cc(/C=C/C=NNC(=N)N4CCCC4)ccc3n2)cc1)N1CCCC1
Standard InChI: InChI=1S/C29H34N10/c30-28(37-17-1-2-18-37)35-32-15-5-7-23-9-12-25(13-10-23)26-22-39-21-24(11-14-27(39)34-26)8-6-16-33-36-29(31)38-19-3-4-20-38/h5-16,21-22H,1-4,17-20H2,(H2,30,35)(H2,31,36)/b7-5+,8-6+,32-15?,33-16?
Standard InChI Key: IYCNIQWOCXFRQV-FVGQHLOFSA-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: 522.66 | Molecular Weight (Monoisotopic): 522.2968 | AlogP: 4.24 | #Rotatable Bonds: 7 |
Polar Surface Area: 120.26 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
#RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: | CX Basic pKa: 7.55 | CX LogP: 3.25 | CX LogD: 2.79 |
Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.21 | Np Likeness Score: -0.91 |
1. Sundberg RJ, Biswas S, Kumar Murthi K, Rowe D, McCall JW, Dzimianski MT.. (1998) Bis-cationic heteroaromatics as macrofilaricides: synthesis of bis-amidine and bis-guanylhydrazone derivatives of substituted imidazo[1,2-a]pyridines., 41 (22): [PMID:9784107] [10.1021/jm9803368] |
Source(1):