ID: ALA4519554

Max Phase: Preclinical

Molecular Formula: C23H18N6O2S

Molecular Weight: 442.50

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1=C(C(=O)NNC(=O)c2ccncc2)C(c2ccccn2)N2C(=N1)Sc1ccccc12

Standard InChI:  InChI=1S/C23H18N6O2S/c1-14-19(22(31)28-27-21(30)15-9-12-24-13-10-15)20(16-6-4-5-11-25-16)29-17-7-2-3-8-18(17)32-23(29)26-14/h2-13,20H,1H3,(H,27,30)(H,28,31)

Standard InChI Key:  ISLVNNAYNPDFLA-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: 442.50

Molecular Weight (Monoisotopic): 442.1212

AlogP: 3.23

#Rotatable Bonds: 3

Polar Surface Area: 99.58

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.04

CX Basic pKa: 3.47

CX LogP: 2.07

CX LogD: 2.06

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.60

Np Likeness Score: -1.53

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