ID: ALA4475327

Max Phase: Preclinical

Molecular Formula: C23H17ClN6O2S

Molecular Weight: 476.95

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1=C(C(=O)NNC(=O)c2ccncc2)C(c2ccccn2)N2C(=N1)Sc1cccc(Cl)c12

Standard InChI:  InChI=1S/C23H17ClN6O2S/c1-13-18(22(32)29-28-21(31)14-8-11-25-12-9-14)20(16-6-2-3-10-26-16)30-19-15(24)5-4-7-17(19)33-23(30)27-13/h2-12,20H,1H3,(H,28,31)(H,29,32)

Standard InChI Key:  MVMMBUCGYQUHRU-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: 476.95

Molecular Weight (Monoisotopic): 476.0822

AlogP: 3.89

#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: 2.68

CX LogD: 2.67

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.56

Np Likeness Score: -1.68

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