ID: ALA74469

Max Phase: Preclinical

Molecular Formula: C12H14N2+2

Molecular Weight: 186.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[n+]1ccc(-c2cc[n+](C)cc2)cc1

Standard InChI:  InChI=1S/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3/q+2

Standard InChI Key:  INFDPOAKFNIJBF-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: 186.26

Molecular Weight (Monoisotopic): 186.1146

AlogP: 1.00

#Rotatable Bonds: 1

Polar Surface Area: 7.76

Molecular Species: NEUTRAL

HBA: 0

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: -6.70

CX LogD: -6.70

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.59

Np Likeness Score: -0.04

References

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13. Pervez H, Saira N, Iqbal MS, Yaqub M, Khan KM.  (2013)  Synthesis and biological evaluation of some N 4-aryl-substituted 5-fluoroisatin-3-thiosemicarbazones,  22  (12): [10.1007/s00044-013-0575-7]

14. Holla BS, Rao BS, Shridhara K, Akberali PM..  (2000)  Studies on arylfuran derivatives. Part XI. Synthesis, characterisation and biological studies on some Mannich bases carrying 2,4-dichlorophenylfurfural moiety.,  55  (5): [PMID:10983278] [10.1016/s0014-827x(00)00033-1]

15. Rana P, Naven R, Narayanan A, Will Y, Jones LH.  (2013)  Chemical motifs that redox cycle and their associated toxicity,  4  (8): [10.1039/C3MD00149K]

Source

Source(1):

• Scientific Literature