3-((4-(benzo[d]thiazol-2-yl)piperazin-1-yl)(1-cyclopentyl-1H-tetrazol-5-yl)methyl)-6-methylquinolin-2(1H)-one

ID: ALA2159946

Chembl Id: CHEMBL2159946

PubChem CID: 3182428

Max Phase: Preclinical

Molecular Formula: C28H30N8OS

Molecular Weight: 526.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCN(c4nc5ccccc5s4)CC3)cc2c1

Standard InChI:  InChI=1S/C28H30N8OS/c1-18-10-11-22-19(16-18)17-21(27(37)29-22)25(26-31-32-33-36(26)20-6-2-3-7-20)34-12-14-35(15-13-34)28-30-23-8-4-5-9-24(23)38-28/h4-5,8-11,16-17,20,25H,2-3,6-7,12-15H2,1H3,(H,29,37)

Standard InChI Key:  NOKAVHGQZBCDTJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2159946

   3-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one

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: 526.67

Molecular Weight (Monoisotopic): 526.2263

AlogP: 4.46

#Rotatable Bonds: 5

Polar Surface Area: 95.83

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.76

CX Basic pKa: 5.24

CX LogP: 5.24

CX LogD: 5.24

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.36

Np Likeness Score: -2.23

References

1. Stanford SM, Krishnamurthy D, Falk MD, Messina R, Debnath B, Li S, Liu T, Kazemi R, Dahl R, He Y, Yu X, Chan AC, Zhang ZY, Barrios AM, Woods VL, Neamati N, Bottini N..  (2011)  Discovery of a novel series of inhibitors of lymphoid tyrosine phosphatase with activity in human T cells.,  54  (6): [PMID:21341673] [10.1021/jm101202j]

Source

Source(1):

• Scientific Literature