ID: ALA1161162

Max Phase: Preclinical

Molecular Formula: C21H22N10

Molecular Weight: 414.48

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C21H22N10/c1-4-17(5-2-15(1)11-26-29-20-22-7-8-23-20)18-14-31-13-16(3-6-19(31)28-18)12-27-30-21-24-9-10-25-21/h1-6,11-14H,7-10H2,(H2,22,23,29)(H2,24,25,30)

Standard InChI Key:  TTWWNPBOJPNPSQ-UHFFFAOYSA-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: 414.48

Molecular Weight (Monoisotopic): 414.2029

AlogP: 0.77

#Rotatable Bonds: 5

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: 1.44

CX LogD: 1.40

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.36

Np Likeness Score: -1.19

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