ID: ALA1161168

Max Phase: Preclinical

Molecular Formula: C25H28N10

Molecular Weight: 468.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  C(=NNC1=NCCCN1)c1ccc(/C=C/c2cn3cc(C=NNC4=NCCCN4)ccc3n2)cc1

Standard InChI:  InChI=1S/C25H28N10/c1-11-26-24(27-12-1)33-30-15-20-5-3-19(4-6-20)7-9-22-18-35-17-21(8-10-23(35)32-22)16-31-34-25-28-13-2-14-29-25/h3-10,15-18H,1-2,11-14H2,(H2,26,27,33)(H2,28,29,34)/b9-7+,30-15?,31-16?

Standard InChI Key:  RJEAJUMXGUCUQP-YXKXAEQCSA-N

Molecule Features

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

Properties

Molecular Weight: 468.57

Molecular Weight (Monoisotopic): 468.2498

AlogP: 2.05

#Rotatable Bonds: 6

Polar Surface Area: 114.86

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.00

CX LogP: 2.10

CX LogD: 1.94

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.33

Np Likeness Score: -0.74

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

Source(1):

• Scientific Literature