ID: ALA101165

Max Phase: Preclinical

Molecular Formula: C12H12N2

Molecular Weight: 184.24

Molecule Type: Small molecule

Representations

Synonyms (1): 4,4'-Dimethyl-[2,2']Bipyridinyl
Synonyms from Alternative Forms(1):

Canonical SMILES:  Cc1ccnc(-c2cc(C)ccn2)c1

Standard InChI:  InChI=1S/C12H12N2/c1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12/h3-8H,1-2H3

Standard InChI Key:  NBPGPQJFYXNFKN-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: 184.24

Molecular Weight (Monoisotopic): 184.1000

AlogP: 2.76

#Rotatable Bonds: 1

Polar Surface Area: 25.78

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.07

CX LogP: 2.98

CX LogD: 2.98

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.68

Np Likeness Score: -0.57

References

1. Egan TJ, Koch KR, Swan PL, Clarkson C, Van Schalkwyk DA, Smith PJ..  (2004)  In vitro antimalarial activity of a series of cationic 2,2'-bipyridyl- and 1,10-phenanthrolineplatinum(II) benzoylthiourea complexes.,  47  (11): [PMID:15139771] [10.1021/jm031132g]

2. Mourer M, Massimba Dibama H, Constant P, Daffé M, Regnouf-de-Vains JB..  (2012)  Anti-mycobacterial activities of some cationic and anionic calix[4]arene derivatives.,  20  (6): [PMID:22361273] [10.1016/j.bmc.2012.01.041]

3. Thiele S, Malmgaard-Clausen M, Engel-Andreasen J, Steen A, Rummel PC, Nielsen MC, Gloriam DE, Frimurer TM, Ulven T, Rosenkilde MM..  (2012)  Modulation in selectivity and allosteric properties of small-molecule ligands for CC-chemokine receptors.,  55  (18): [PMID:22957890] [10.1021/jm301121j]

Source

Source(1):

• Scientific Literature