12-(4-Nitro-phenyl)-8,9,10,12-tetrahydro-benzo[a]xanthene-11-thione

ID: ALA2253377

Chembl Id: CHEMBL2253377

PubChem CID: 71540928

Max Phase: Preclinical

Molecular Formula: C23H17NO3S

Molecular Weight: 387.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccc(C2C3=C(CCCC3=S)Oc3ccc4ccccc4c32)cc1

Standard InChI:  InChI=1S/C23H17NO3S/c25-24(26)16-11-8-15(9-12-16)21-22-17-5-2-1-4-14(17)10-13-19(22)27-18-6-3-7-20(28)23(18)21/h1-2,4-5,8-13,21H,3,6-7H2

Standard InChI Key:  RMLZPTYKKXDZCK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2253377

   12-(4-Nitrophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione

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: 387.46

Molecular Weight (Monoisotopic): 387.0929

AlogP: 6.08

#Rotatable Bonds: 2

Polar Surface Area: 52.37

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.70

CX LogD: 5.70

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.30

Np Likeness Score: -0.65

References

1. Khurana JM, Magoo D, Aggarwal K, Aggarwal N, Kumar R, Srivastava C..  (2012)  Synthesis of novel 12-aryl-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thiones and evaluation of their biocidal effects.,  58  [PMID:23153816] [10.1016/j.ejmech.2012.10.025]

Source

Source(1):

• Scientific Literature