SID4248204

ID: ALA1503781

Chembl Id: CHEMBL1503781

PubChem CID: 3242312

Max Phase: Preclinical

Molecular Formula: C26H31FN4O2S

Molecular Weight: 482.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1c(=O)cc(SCC(=O)NCCCN2CCN(c3ccccc3F)CC2)c2ccccc21

Standard InChI:  InChI=1S/C26H31FN4O2S/c1-2-31-22-10-5-3-8-20(22)24(18-26(31)33)34-19-25(32)28-12-7-13-29-14-16-30(17-15-29)23-11-6-4-9-21(23)27/h3-6,8-11,18H,2,7,12-17,19H2,1H3,(H,28,32)

Standard InChI Key:  AUNYTVRZCBFVRC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1503781

   2-[(1-ethyl-2-oxo-1,2-dihydroquinolin-4-yl)thio]-N-{3-[4-(2-fluorophenyl)piperazin-1-yl]propyl}acetamide

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: 482.63

Molecular Weight (Monoisotopic): 482.2152

AlogP: 3.58

#Rotatable Bonds: 9

Polar Surface Area: 57.58

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.33

CX LogP: 2.51

CX LogD: 2.24

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.37

Np Likeness Score: -1.95

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays