SID89850803

ID: ALA1706407

Chembl Id: CHEMBL1706407

PubChem CID: 44825342

Max Phase: Preclinical

Molecular Formula: C25H21N3O4S

Molecular Weight: 459.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(c1ccccc1)c1ccc(/C=C(/CCC(=O)O)c2nc3ccccc3s2)cc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C25H21N3O4S/c1-27(19-7-3-2-4-8-19)21-13-11-17(16-22(21)28(31)32)15-18(12-14-24(29)30)25-26-20-9-5-6-10-23(20)33-25/h2-11,13,15-16H,12,14H2,1H3,(H,29,30)/b18-15-

Standard InChI Key:  XQILZURWAUDZSB-SDXDJHTJSA-N

Alternative Forms

1. Parent:

   

   ALA1706407

   (Z)-4-(1,3-benzothiazol-2-yl)-5-[4-(N-methylanilino)-3-nitrophenyl]-4-pentenoic 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: 459.53

Molecular Weight (Monoisotopic): 459.1253

AlogP: 6.38

#Rotatable Bonds: 8

Polar Surface Area: 96.57

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.20

CX Basic pKa: 2.02

CX LogP: 6.30

CX LogD: 3.26

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.24

Np Likeness Score: -1.27

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays