ID: ALA1161174

Max Phase: Preclinical

Molecular Formula: C25H26N10

Molecular Weight: 466.55

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C25H26N10/c1(11-30-33-24-26-13-14-27-24)3-19-5-8-21(9-6-19)22-18-35-17-20(7-10-23(35)32-22)4-2-12-31-34-25-28-15-16-29-25/h1-12,17-18H,13-16H2,(H2,26,27,33)(H2,28,29,34)/b3-1+,4-2+,30-11?,31-12?

Standard InChI Key:  PCQQUKYMZOPGJM-MBQZQLCMSA-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: 466.55

Molecular Weight (Monoisotopic): 466.2342

AlogP: 2.10

#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: 6.39

CX LogP: 2.02

CX LogD: 1.98

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.31

Np Likeness Score: -0.81

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