[2,5-bis[5-(N-methoxyamidino)-2-pyridyl]furan]tetrahydrochloride

ID: ALA3526190

Chembl Id: CHEMBL3526190

PubChem CID: 118752989

Max Phase: Preclinical

Molecular Formula: C18H19ClN6O3

Molecular Weight: 366.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/OC)cn3)o2)nc1.Cl

Standard InChI:  InChI=1S/C18H18N6O3.ClH/c1-25-23-17(19)11-3-5-13(21-9-11)15-7-8-16(27-15)14-6-4-12(10-22-14)18(20)24-26-2;/h3-10H,1-2H3,(H2,19,23)(H2,20,24);1H

Standard InChI Key:  XLYUOXPFRBDONY-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

Calculated Properties

Molecular Weight: 366.38

Molecular Weight (Monoisotopic): 366.1440

AlogP: 1.94

#Rotatable Bonds: 6

Polar Surface Area: 134.14

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.29

CX LogP: 1.17

CX LogD: 1.17

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.39

Np Likeness Score: -0.66

References

1. Generaux CN, Ainslie GR, Bridges AS, Ismail MA, Boykin DW, Tidwell RR, Thakker DR, Paine MF..  (2013)  Compartmental and enzyme kinetic modeling to elucidate the biotransformation pathway of a centrally acting antitrypanosomal prodrug.,  41  (2): [PMID:23223498] [10.1124/dmd.112.048231]

Source

Source(1):

• Scientific Literature