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

ID: ALA304419

Chembl Id: CHEMBL304419

PubChem CID: 44305950

Max Phase: Preclinical

Molecular Formula: C30H34N4O8S

Molecular Weight: 610.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CCCC1C=CC(C(=O)NC(Cc2ccc3sccc(=O)c3c2)C(=O)O)n2c(=O)n(CC3CCCCC3)c(=O)n21

Standard InChI:  InChI=1S/C30H34N4O8S/c35-24-13-14-43-25-12-9-19(15-21(24)25)16-22(28(39)40)31-27(38)23-11-10-20(7-4-8-26(36)37)33-29(41)32(30(42)34(23)33)17-18-5-2-1-3-6-18/h9-15,18,20,22-23H,1-8,16-17H2,(H,31,38)(H,36,37)(H,39,40)

Standard InChI Key:  JRTMOJFCPGMXES-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA304419

   4-[5-[[1-Carboxy-2-(4-oxothiochromen-6-yl)ethyl]carbamoyl]-2-(cyclohexylmethyl)-1,3-dioxo-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: 610.69

Molecular Weight (Monoisotopic): 610.2097

AlogP: 2.69

#Rotatable Bonds: 11

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: 3.28

CX LogD: -3.33

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.28

Np Likeness Score: -0.14

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