ID: ALA1161175

Max Phase: Preclinical

Molecular Formula: C27H30N10

Molecular Weight: 494.61

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C27H30N10/c1(17-32-35-26-28-13-3-14-29-26)5-21-7-10-23(11-8-21)24-20-37-19-22(9-12-25(37)34-24)6-2-18-33-36-27-30-15-4-16-31-27/h1-2,5-12,17-20H,3-4,13-16H2,(H2,28,29,35)(H2,30,31,36)/b5-1+,6-2+,32-17?,33-18?

Standard InChI Key:  PNAOGXRKKNMJNZ-MBMFJXJJSA-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: 494.61

Molecular Weight (Monoisotopic): 494.2655

AlogP: 2.88

#Rotatable Bonds: 7

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: 6.94

CX LogP: 2.14

CX LogD: 2.00

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.30

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