ID: ALA1161169

Max Phase: Preclinical

Molecular Formula: C23H24N10

Molecular Weight: 440.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  C(=NNC1=NCCN1)c1ccc(/C=C/c2cn3cc(C=NNC4=NCCN4)ccc3n2)cc1

Standard InChI:  InChI=1S/C23H24N10/c1-3-18(13-28-31-22-24-9-10-25-22)4-2-17(1)5-7-20-16-33-15-19(6-8-21(33)30-20)14-29-32-23-26-11-12-27-23/h1-8,13-16H,9-12H2,(H2,24,25,31)(H2,26,27,32)/b7-5+,28-13?,29-14?

Standard InChI Key:  YMGLRJGHAMEOQQ-HZVCVKJOSA-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: 440.52

Molecular Weight (Monoisotopic): 440.2185

AlogP: 1.27

#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: 6.45

CX LogP: 1.98

CX LogD: 1.93

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.34

Np Likeness Score: -0.80

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