ID: ALA5183697

Chembl Id: CHEMBL5183697

PubChem CID: 168284149

Max Phase: Preclinical

Molecular Formula: C20H9Cl4NO2S

Molecular Weight: 469.18

Names and Identifiers

Canonical SMILES:  O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccccc1/C=C\c1cccs1

Standard InChI:  InChI=1S/C20H9Cl4NO2S/c21-15-13-14(16(22)18(24)17(15)23)20(27)25(19(13)26)12-6-2-1-4-10(12)7-8-11-5-3-9-28-11/h1-9H/b8-7-

Standard InChI Key:  CSRGGIVFZAJPIC-FPLPWBNLSA-N

Alternative Forms

1. Parent:

   

   ALA5183697

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 469.18

Molecular Weight (Monoisotopic): 466.9108

AlogP: 7.33

#Rotatable Bonds: 3

Polar Surface Area: 37.38

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.24

CX LogD: 7.24

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.23

Np Likeness Score: -1.00

References

1. Das B, Baidya ATK, Mathew AT, Yadav AK, Kumar R..  (2022)  Structural modification aimed for improving solubility of lead compounds in early phase drug discovery.,  56  [PMID:35033884] [10.1016/j.bmc.2022.116614]

Source

Source(1):

• Scientific Literature