ID: ALA535205

Max Phase: Preclinical

Molecular Formula: C26H38N6

Molecular Weight: 434.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC/N=C(/N)c1ccc(N2CCN(c3ccc(/C(N)=N\CCCC)cc3)CC2)cc1

Standard InChI:  InChI=1S/C26H38N6/c1-3-5-15-29-25(27)21-7-11-23(12-8-21)31-17-19-32(20-18-31)24-13-9-22(10-14-24)26(28)30-16-6-4-2/h7-14H,3-6,15-20H2,1-2H3,(H2,27,29)(H2,28,30)

Standard InChI Key:  MUJHQBQAGZJGTP-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: 434.63

Molecular Weight (Monoisotopic): 434.3158

AlogP: 4.02

#Rotatable Bonds: 10

Polar Surface Area: 83.24

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 11.75

CX LogP: 4.76

CX LogD: -0.06

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.34

Np Likeness Score: -0.52

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