ID: ALA537055

Max Phase: Preclinical

Molecular Formula: C24H30N6

Molecular Weight: 402.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1cc(N2CCN(c3ccc(C4=NCCCN4)cc3)CC2)ccc1C1=NCCCN1

Standard InChI:  InChI=1S/C24H30N6/c1-11-25-23(26-12-1)19-3-7-21(8-4-19)29-15-17-30(18-16-29)22-9-5-20(6-10-22)24-27-13-2-14-28-24/h3-10H,1-2,11-18H2,(H,25,26)(H,27,28)

Standard InChI Key:  ZWEXWKWRQUJAHI-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: 402.55

Molecular Weight (Monoisotopic): 402.2532

AlogP: 2.49

#Rotatable Bonds: 4

Polar Surface Area: 55.26

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 11.56

CX LogP: 2.44

CX LogD: -2.36

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.83

Np Likeness Score: -0.56

References

1. Vanden Eynde JJ, Mayence A, Johnson MT, Huang TL, Collins MS, Rebholz S, Walzer PD, Cushion MT, Donkor IO.  (2005)  Antitumor and Anti-Pneumocystis Carinii Activities of Novel Bisbenzamidines,  14  (3): [10.1007/s00044-005-0130-2]

2. Berger ML, Maciejewska D, Vanden Eynde JJ, Mottamal M, Żabiński J, Kaźmierczak P, Rezler M, Jarak I, Piantanida I, Karminski-Zamola G, Mayence A, Rebernik P, Kumar A, Ismail MA, Boykin DW, Huang TL..  (2015)  Pentamidine analogs as inhibitors of [(3)H]MK-801 and [(3)H]ifenprodil binding to rat brain NMDA receptors.,  23  (15): [PMID:26117647] [10.1016/j.bmc.2015.06.012]

Source

Source(1):

• Scientific Literature