2-(2-(5-(2-(2,4-dichlorophenoxy)phenyl)-1H-tetrazol-1-yl)acetyl)-N-(4-nitrophenyl)hydrazinecarbothioamide

ID: ALA5183781

Chembl Id: CHEMBL5183781

PubChem CID: 163957230

Max Phase: Preclinical

Molecular Formula: C22H16Cl2N8O4S

Molecular Weight: 559.40

Names and Identifiers

Canonical SMILES:  O=C(Cn1nnnc1-c1ccccc1Oc1ccc(Cl)cc1Cl)NNC(=S)Nc1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C22H16Cl2N8O4S/c23-13-5-10-19(17(24)11-13)36-18-4-2-1-3-16(18)21-27-29-30-31(21)12-20(33)26-28-22(37)25-14-6-8-15(9-7-14)32(34)35/h1-11H,12H2,(H,26,33)(H2,25,28,37)

Standard InChI Key:  SEKWJAUIQCFRKY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5183781

   ---

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: 559.40

Molecular Weight (Monoisotopic): 558.0392

AlogP: 4.37

#Rotatable Bonds: 7

Polar Surface Area: 149.13

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.90

CX Basic pKa: ┄

CX LogP: 4.91

CX LogD: 4.90

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.17

Np Likeness Score: -2.35

References

1. Negi A, Murphy PV..  (2021)  Development of Mcl-1 inhibitors for cancer therapy.,  210  [PMID:33333396] [10.1016/j.ejmech.2020.113038]

Source

Source(1):

• Scientific Literature