3-[(5Z)-5-(5-bromo-2-oxo-indolin-3-ylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]propanoic acid

ID: ALA5202768

Chembl Id: CHEMBL5202768

PubChem CID: 1201129

Max Phase: Preclinical

Molecular Formula: C14H9BrN2O4S2

Molecular Weight: 413.27

Names and Identifiers

Canonical SMILES:  O=C(O)CCN1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S

Standard InChI:  InChI=1S/C14H9BrN2O4S2/c15-6-1-2-8-7(5-6)10(12(20)16-8)11-13(21)17(14(22)23-11)4-3-9(18)19/h1-2,5H,3-4H2,(H,16,20)(H,18,19)/b11-10-

Standard InChI Key:  ZILGMVUCXJAIFQ-KHPPLWFESA-N

Alternative Forms

1. Parent:

   

   ALA5202768

   3-[5-(5-bromo-2-oxo(1H-benzo[d]azolidin-3-ylidene))-4-oxo-2-thioxo-1,3-thiazol idin-3-yl]propanoic acid

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: 413.27

Molecular Weight (Monoisotopic): 411.9187

AlogP: 2.45

#Rotatable Bonds: 3

Polar Surface Area: 86.71

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.66

CX Basic pKa: ┄

CX LogP: 2.40

CX LogD: -0.92

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.59

Np Likeness Score: -1.24

References

1. Gu H, He J, Li Y, Mi D, Guan T, Guo W, Liu B, Chen Y..  (2022)  B-cell Lymphoma 6 Inhibitors: Current Advances and Prospects of Drug Development for Diffuse Large B-cell Lymphomas.,  65  (23.0): [PMID:36441945] [10.1021/acs.jmedchem.2c01433]

Source

Source(1):

• Scientific Literature