ID: ALA1161154

Max Phase: Preclinical

Molecular Formula: C29H34N10

Molecular Weight: 522.66

Molecule Type: Small molecule

Associated Items:

Representations

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

Associated Targets(non-human)

Meriones unguiculatus 417 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 522.66Molecular Weight (Monoisotopic): 522.2968AlogP: 4.24#Rotatable Bonds: 7
Polar Surface Area: 120.26Molecular Species: NEUTRALHBA: 6HBD: 4
#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 4#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 7.55CX LogP: 3.25CX LogD: 2.79
Aromatic Rings: 3Heavy Atoms: 39QED Weighted: 0.21Np Likeness Score: -0.91

References

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