4-[8-[1-Carboxy-2-(4-oxo-4H-thiochromen-6-yl)-ethylcarbamoyl]-1,3-dioxo-2-(2-phenyl-propyl)-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]-butyric acid

ID: ALA304418

Chembl Id: CHEMBL304418

PubChem CID: 44305949

Max Phase: Preclinical

Molecular Formula: C32H32N4O8S

Molecular Weight: 632.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(Cn1c(=O)n2n(c1=O)C(C(=O)NC(Cc1ccc3sccc(=O)c3c1)C(=O)O)C=CC2CCCC(=O)O)c1ccccc1

Standard InChI:  InChI=1S/C32H32N4O8S/c1-19(21-6-3-2-4-7-21)18-34-31(43)35-22(8-5-9-28(38)39)11-12-25(36(35)32(34)44)29(40)33-24(30(41)42)17-20-10-13-27-23(16-20)26(37)14-15-45-27/h2-4,6-7,10-16,19,22,24-25H,5,8-9,17-18H2,1H3,(H,33,40)(H,38,39)(H,41,42)

Standard InChI Key:  HITKBKBEBWHXSH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA304418

   4-[5-[[1-Carboxy-2-(4-oxothiochromen-6-yl)ethyl]carbamoyl]-1,3-dioxo-2-(2-phenylpropyl)-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-8-yl]butanoic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 632.70

Molecular Weight (Monoisotopic): 632.1941

AlogP: 2.91

#Rotatable Bonds: 12

Polar Surface Area: 169.70

Molecular Species: ACID

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.24

CX Basic pKa: ┄

CX LogP: 3.55

CX LogD: -3.06

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.20

Np Likeness Score: -0.09

References

1. Yan Z, Kahn M, Qabar M, Urban J, Kim HO, Blaskovich MA..  (2003)  Design and synthesis of phosphotyrosine mimetics.,  13  (12): [PMID:12781200] [10.1016/s0960-894x(03)00253-1]

Source

Source(1):

• Scientific Literature