ID: ALA24029

Max Phase: Preclinical

Molecular Formula: C19H18N4

Molecular Weight: 302.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1ccc(N2CCCN(c3ccc(C#N)cc3)CC2)cc1

Standard InChI:  InChI=1S/C19H18N4/c20-14-16-2-6-18(7-3-16)22-10-1-11-23(13-12-22)19-8-4-17(15-21)5-9-19/h2-9H,1,10-13H2

Standard InChI Key:  BQCZCFULEDZERN-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: 302.38

Molecular Weight (Monoisotopic): 302.1531

AlogP: 3.15

#Rotatable Bonds: 2

Polar Surface Area: 54.06

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.34

CX LogP: 3.59

CX LogD: 3.59

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.85

Np Likeness Score: -1.17

References

1. Tao B, Huang TL, Sharma TA, Reynolds IJ, Donkor IO..  (1999)  Novel bisbenzamidines and bisbenzimidazolines as noncompetitive NMDA receptor antagonists.,  9  (9): [PMID:10340618] [10.1016/s0960-894x(99)00184-5]

2. 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]

Source

Source(1):

• Scientific Literature