4-((4-((5-(4-(dimethylamino)phenyl)-6-(ethoxycarbonyl)-7-methyl-3-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidin-2-ylidene)methyl)phenoxy)methyl)benzoic acid

ID: ALA3360905

Chembl Id: CHEMBL3360905

PubChem CID: 11840289

Max Phase: Preclinical

Molecular Formula: C33H31N3O6S

Molecular Weight: 597.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)O)cc4)cc3)c(=O)n2C1c1ccc(N(C)C)cc1

Standard InChI:  InChI=1S/C33H31N3O6S/c1-5-41-32(40)28-20(2)34-33-36(29(28)23-12-14-25(15-13-23)35(3)4)30(37)27(43-33)18-21-8-16-26(17-9-21)42-19-22-6-10-24(11-7-22)31(38)39/h6-18,29H,5,19H2,1-4H3,(H,38,39)/b27-18+

Standard InChI Key:  DZZGCYCFYKRHAI-OVVQPSECSA-N

Alternative Forms

1. Parent:

   

   ALA3360905

   4-({4-[(5-[4-(dimethylamino)phenyl]-6-(ethoxycarbonyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2(3H)-ylidene)methyl]phenoxy}methyl)benzoic 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: 597.69

Molecular Weight (Monoisotopic): 597.1934

AlogP: 4.14

#Rotatable Bonds: 9

Polar Surface Area: 110.43

Molecular Species: ACID

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.02

CX Basic pKa: 4.89

CX LogP: 4.91

CX LogD: 2.96

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.29

Np Likeness Score: -1.24

References

1. Hou X, Li R, Li K, Yu X, Sun JP, Fang H..  (2014)  Fast identification of novel lymphoid tyrosine phosphatase inhibitors using target-ligand interaction-based virtual screening.,  57  (22): [PMID:25372368] [10.1021/jm500692u]

Source

Source(1):

• Scientific Literature