SID848490

ID: ALA1574253

Chembl Id: CHEMBL1574253

PubChem CID: 650939

Max Phase: Preclinical

Molecular Formula: C28H33N7O2

Molecular Weight: 499.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1N1CCN(C(c2cc3cc(C)ccc3nc2O)c2nnnn2C2CCCC2)CC1

Standard InChI:  InChI=1S/C28H33N7O2/c1-19-11-12-23-20(17-19)18-22(28(36)29-23)26(27-30-31-32-35(27)21-7-3-4-8-21)34-15-13-33(14-16-34)24-9-5-6-10-25(24)37-2/h5-6,9-12,17-18,21,26H,3-4,7-8,13-16H2,1-2H3,(H,29,36)

Standard InChI Key:  UBBUULGYIRFYFI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1574253

   3-{(1-Cyclopentyl-1H-tetrazol-5-yl)-[4-(2-methoxy-phenyl)-piperazin-1-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: 499.62

Molecular Weight (Monoisotopic): 499.2696

AlogP: 4.27

#Rotatable Bonds: 6

Polar Surface Area: 92.43

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.77

CX Basic pKa: 5.76

CX LogP: 5.20

CX LogD: 5.19

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.42

Np Likeness Score: -1.69

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. 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(2):

• Scientific Literature
• PubChem BioAssays