ID: ALA3422116

Max Phase: Preclinical

Molecular Formula: C9H6ClN5O

Molecular Weight: 235.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nonc1-c1nc2c(Cl)cccc2[nH]1

Standard InChI:  InChI=1S/C9H6ClN5O/c10-4-2-1-3-5-6(4)13-9(12-5)7-8(11)15-16-14-7/h1-3H,(H2,11,15)(H,12,13)

Standard InChI Key:  SIIDSPAVAUAIKA-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: 235.63

Molecular Weight (Monoisotopic): 235.0261

AlogP: 1.85

#Rotatable Bonds: 1

Polar Surface Area: 93.62

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.06

CX Basic pKa: 2.61

CX LogP: 1.63

CX LogD: 1.62

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.67

Np Likeness Score: -1.70

References

1. Stepanov AI, Astrat'ev AA, Sheremetev AB, Lagutina NK, Palysaeva NV, Tyurin AY, Aleksandrova NS, Sadchikova NP, Suponitsky KY, Atamanenko OP, Konyushkin LD, Semenov RV, Firgang SI, Kiselyov AS, Semenova MN, Semenov VV..  (2015)  A facile synthesis and microtubule-destabilizing properties of 4-(1H-benzo[d]imidazol-2-yl)-furazan-3-amines.,  94  [PMID:25768706] [10.1016/j.ejmech.2015.02.051]

Source

Source(1):

• Scientific Literature