(E)-3-(benzo[d][1,3]dioxol-5-yl)-N-(6-(4-(5-(2-(pyridin-2-yl)acetamido)-1,3,4-thiadiazol-2-yl)butyl)pyridazin-3-yl)acrylamide

ID: ALA5281625

Chembl Id: CHEMBL5281625

Max Phase: Preclinical

Molecular Formula: C27H25N7O4S

Molecular Weight: 543.61

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)nn1

Standard InChI:  InChI=1S/C27H25N7O4S/c35-24(13-9-18-8-11-21-22(15-18)38-17-37-21)29-23-12-10-19(31-32-23)5-1-2-7-26-33-34-27(39-26)30-25(36)16-20-6-3-4-14-28-20/h3-4,6,8-15H,1-2,5,7,16-17H2,(H,29,32,35)(H,30,34,36)/b13-9+

Standard InChI Key:  LUWFPXNEMLWCHK-UKTHLTGXSA-N

Alternative Forms

1. Parent:

   

   ALA5281625

   ---

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: 543.61

Molecular Weight (Monoisotopic): 543.1689

AlogP: 3.85

#Rotatable Bonds: 11

Polar Surface Area: 141.11

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.94

CX Basic pKa: 4.33

CX LogP: 3.46

CX LogD: 2.92

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.21

Np Likeness Score: -1.47

References

1. Song J, Pan C, Li J, Bai R, Zeng Z, Han Y, Chen Z, Hou W, Li Y, Ruan BH..  (2023)  Synthesis of Novel Kidney-Type Glutaminase Allosteric Inhibitors Targeting the Critical Lys-320 Residue.,  14  (1.0): [PMID:36655131] [10.1021/acsmedchemlett.2c00302]

Source

Source(1):

• Scientific Literature