ID: ALA4572391

Max Phase: Preclinical

Molecular Formula: C24H20N6O3S

Molecular Weight: 472.53

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc2c(c1)SC1=NC(C)=C(C(=O)NNC(=O)c3ccncc3)C(c3ccccn3)N12

Standard InChI:  InChI=1S/C24H20N6O3S/c1-14-20(23(32)29-28-22(31)15-8-11-25-12-9-15)21(17-5-3-4-10-26-17)30-18-7-6-16(33-2)13-19(18)34-24(30)27-14/h3-13,21H,1-2H3,(H,28,31)(H,29,32)

Standard InChI Key:  YLORDMLUUXTOJD-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 472.53

Molecular Weight (Monoisotopic): 472.1318

AlogP: 3.24

#Rotatable Bonds: 4

Polar Surface Area: 108.81

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.03

CX Basic pKa: 3.47

CX LogP: 1.92

CX LogD: 1.91

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.56

Np Likeness Score: -1.46

References

1. Bhoi MN, Borad MA, Jethava DJ, Acharya PT, Pithawala EA, Patel CN, Pandya HA, Patel HD..  (2019)  Synthesis, biological evaluation and computational study of novel isoniazid containing 4H-Pyrimido[2,1-b]benzothiazoles derivatives.,  177  [PMID:31129451] [10.1016/j.ejmech.2019.05.028]

Source

Source(1):

• Scientific Literature