ID: ALA2069799

Max Phase: Preclinical

Molecular Formula: C18H14ClN7OS

Molecular Weight: 411.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1cc(-c2nc(CSc3nnc(-c4ccncc4)n3C3CC3)no2)ccn1

Standard InChI:  InChI=1S/C18H14ClN7OS/c19-14-9-12(5-8-21-14)17-22-15(25-27-17)10-28-18-24-23-16(26(18)13-1-2-13)11-3-6-20-7-4-11/h3-9,13H,1-2,10H2

Standard InChI Key:  FMQXAKIGOZZDAL-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: 411.88

Molecular Weight (Monoisotopic): 411.0669

AlogP: 4.07

#Rotatable Bonds: 6

Polar Surface Area: 95.41

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.80

CX LogP: 2.92

CX LogD: 2.92

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.35

Np Likeness Score: -2.44

References

1. Boström J, Hogner A, Llinàs A, Wellner E, Plowright AT..  (2012)  Oxadiazoles in medicinal chemistry.,  55  (5): [PMID:22185670] [10.1021/jm2013248]

Source

Source(1):

• Scientific Literature