2-(2-(5-(3,4-dichlorophenyl)thiazol-2-yl)hydrazineylidene)-2-(2-nitrophenyl)acetic acid

ID: ALA5289039

Chembl Id: CHEMBL5289039

Max Phase: Preclinical

Molecular Formula: C17H10Cl2N4O4S

Molecular Weight: 437.26

Names and Identifiers

Canonical SMILES:  O=C(O)/C(=N\Nc1ncc(-c2ccc(Cl)c(Cl)c2)s1)c1ccccc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C17H10Cl2N4O4S/c18-11-6-5-9(7-12(11)19)14-8-20-17(28-14)22-21-15(16(24)25)10-3-1-2-4-13(10)23(26)27/h1-8H,(H,20,22)(H,24,25)/b21-15-

Standard InChI Key:  MVJZGVTUJQAVFI-QNGOZBTKSA-N

Alternative Forms

1. Parent:

   

   ALA5289039

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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: 437.26

Molecular Weight (Monoisotopic): 435.9800

AlogP: 4.93

#Rotatable Bonds: 6

Polar Surface Area: 117.72

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.18

CX Basic pKa: 3.24

CX LogP: 5.03

CX LogD: 2.25

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.32

Np Likeness Score: -1.51

References

1. Fan A, Sharp PP..  (2021)  Inhibitors of Eukaryotic Translational Machinery as Therapeutic Agents.,  64  (5.0): [PMID:33592144] [10.1021/acs.jmedchem.0c01746]

Source

Source(1):

• Scientific Literature