ID: ALA586743

Max Phase: Preclinical

Molecular Formula: C24H30N6

Molecular Weight: 402.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(NC1CC1)c1ccc(N2CCN(c3ccc(C(=N)NC4CC4)cc3)CC2)cc1

Standard InChI:  InChI=1S/C24H30N6/c25-23(27-19-5-6-19)17-1-9-21(10-2-17)29-13-15-30(16-14-29)22-11-3-18(4-12-22)24(26)28-20-7-8-20/h1-4,9-12,19-20H,5-8,13-16H2,(H2,25,27)(H2,26,28)

Standard InChI Key:  HFAJTRYEBUXLHN-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: 3.17

#Rotatable Bonds: 6

Polar Surface Area: 78.24

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 12.35

CX LogP: 3.15

CX LogD: -1.68

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.44

Np Likeness Score: -0.60

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