ID: ALA4173700

Max Phase: Preclinical

Molecular Formula: C18H15N5O2

Molecular Weight: 333.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)c1ccc2cc(-c3ccc(-c4ccc(C(=N)N)o4)o3)[nH]c2c1

Standard InChI:  InChI=1S/C18H15N5O2/c19-17(20)10-2-1-9-7-12(23-11(9)8-10)13-3-4-14(24-13)15-5-6-16(25-15)18(21)22/h1-8,23H,(H3,19,20)(H3,21,22)

Standard InChI Key:  CGQTZYDECVIQSQ-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: 333.35

Molecular Weight (Monoisotopic): 333.1226

AlogP: 3.26

#Rotatable Bonds: 4

Polar Surface Area: 141.81

Molecular Species: BASE

HBA: 4

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.01

CX Basic pKa: 11.15

CX LogP: 0.99

CX LogD: -1.45

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.29

Np Likeness Score: -0.42

References

1. Farahat AA, Ismail MA, Kumar A, Wenzler T, Brun R, Paul A, Wilson WD, Boykin DW..  (2018)  Indole and Benzimidazole Bichalcophenes: Synthesis, DNA Binding and Antiparasitic Activity.,  143  [PMID:29126729] [10.1016/j.ejmech.2017.10.056]

Source

Source(1):

• Scientific Literature