2-(benzo[d]thiazol-2-ylthio)-N'-((7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methylene)acetohydrazide

ID: ALA3319093

Chembl Id: CHEMBL3319093

PubChem CID: 135588490

Max Phase: Preclinical

Molecular Formula: C20H15N3O4S2

Molecular Weight: 425.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)oc2c(/C=N/NC(=O)CSc3nc4ccccc4s3)c(O)ccc12

Standard InChI:  InChI=1S/C20H15N3O4S2/c1-11-8-18(26)27-19-12(11)6-7-15(24)13(19)9-21-23-17(25)10-28-20-22-14-4-2-3-5-16(14)29-20/h2-9,24H,10H2,1H3,(H,23,25)/b21-9+

Standard InChI Key:  CWUYDFJEXQJSSB-ZVBGSRNCSA-N

Alternative Forms

1. Parent:

   

   ALA3319093

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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: 425.49

Molecular Weight (Monoisotopic): 425.0504

AlogP: 3.66

#Rotatable Bonds: 5

Polar Surface Area: 104.79

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.19

CX Basic pKa: 1.11

CX LogP: 3.73

CX LogD: 3.32

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.22

Np Likeness Score: -1.53

References

1. Chen F, Liu J, Huang M, Hu M, Su Y, Zhang XK..  (2014)  Identification of a New RXRα Antagonist Targeting the Coregulator-Binding Site.,  5  (7): [PMID:25057340] [10.1021/ml5000405]

2. Xu D, Guo S, Chen Z, Bao Y, Huang F, Xu D, Zhang X, Zeng Z, Zhou H, Zhang X, Su Y..  (2016)  Binding characterization, synthesis and biological evaluation of RXRα antagonists targeting the coactivator binding site.,  26  (16): [PMID:27450787] [10.1016/j.bmcl.2016.07.027]

Source

Source(1):

• Scientific Literature