ID: ALA4578301

Max Phase: Preclinical

Molecular Formula: C23H18N6O3S

Molecular Weight: 458.50

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C23H18N6O3S/c1-13-19(22(32)28-27-21(31)14-7-10-24-11-8-14)20(16-4-2-3-9-25-16)29-17-6-5-15(30)12-18(17)33-23(29)26-13/h2-12,20,30H,1H3,(H,27,31)(H,28,32)

Standard InChI Key:  SDSIGWYOBMOHAJ-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: 458.50

Molecular Weight (Monoisotopic): 458.1161

AlogP: 2.94

#Rotatable Bonds: 3

Polar Surface Area: 119.81

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.95

CX Basic pKa: 3.47

CX LogP: 1.77

CX LogD: 1.76

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.52

Np Likeness Score: -1.26

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