ID: ALA2396912

Max Phase: Preclinical

Molecular Formula: C12H15N3

Molecular Weight: 201.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc2[nH]c(N3CCCCC3)nc2c1

Standard InChI:  InChI=1S/C12H15N3/c1-4-8-15(9-5-1)12-13-10-6-2-3-7-11(10)14-12/h2-3,6-7H,1,4-5,8-9H2,(H,13,14)

Standard InChI Key:  JUYQSMXGDBGGSX-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: 201.27

Molecular Weight (Monoisotopic): 201.1266

AlogP: 2.55

#Rotatable Bonds: 1

Polar Surface Area: 31.92

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.30

CX Basic pKa: 6.15

CX LogP: 2.90

CX LogD: 2.88

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.77

Np Likeness Score: -1.56

References

1. Zhu J, Wu CF, Li X, Wu GS, Xie S, Hu QN, Deng Z, Zhu MX, Luo HR, Hong X..  (2013)  Synthesis, biological evaluation and molecular modeling of substituted 2-aminobenzimidazoles as novel inhibitors of acetylcholinesterase and butyrylcholinesterase.,  21  (14): [PMID:23719283] [10.1016/j.bmc.2013.05.001]

2. Sharma S, Hopkins CR..  (2019)  Review of Transient Receptor Potential Canonical (TRPC5) Channel Modulators and Diseases.,  62  (17): [PMID:30943030] [10.1021/acs.jmedchem.8b01954]

Source

Source(1):

• Scientific Literature