ID: ALA4473310

Max Phase: Preclinical

Molecular Formula: C24H17F3N6O3S

Molecular Weight: 526.50

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1=C(C(=O)NNC(=O)c2ccncc2)C(c2ccccn2)N2C(=N1)Sc1cc(OC(F)(F)F)ccc12

Standard InChI:  InChI=1S/C24H17F3N6O3S/c1-13-19(22(35)32-31-21(34)14-7-10-28-11-8-14)20(16-4-2-3-9-29-16)33-17-6-5-15(36-24(25,26)27)12-18(17)37-23(33)30-13/h2-12,20H,1H3,(H,31,34)(H,32,35)

Standard InChI Key:  ZAMSRPPAMOEBSW-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: 526.50

Molecular Weight (Monoisotopic): 526.1035

AlogP: 4.13

#Rotatable Bonds: 4

Polar Surface Area: 108.81

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.04

CX Basic pKa: 3.47

CX LogP: 3.50

CX LogD: 3.50

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.49

Np Likeness Score: -1.54

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