Bis-[4-methoxy-3-[3-(4-fluorophenyl)-2-methyl-6-(4-nitrophenyl)-3,3a,5,6-tetrahydro-2H-pyrazolo[3,4-d][1,3]thiazol-5-yl]phenyl]methane

ID: ALA2251683

Chembl Id: CHEMBL2251683

PubChem CID: 44179834

Max Phase: Preclinical

Molecular Formula: C49H42F2N8O6S2

Molecular Weight: 941.05

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Cc2ccc(OC)c(C3SC4C(=NN(C)C4c4ccc(F)cc4)N3c3ccc([N+](=O)[O-])cc3)c2)cc1C1SC2C(=NN(C)C2c2ccc(F)cc2)N1c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C49H42F2N8O6S2/c1-54-42(30-7-11-32(50)12-8-30)44-46(52-54)56(34-15-19-36(20-16-34)58(60)61)48(66-44)38-26-28(5-23-40(38)64-3)25-29-6-24-41(65-4)39(27-29)49-57(35-17-21-37(22-18-35)59(62)63)47-45(67-49)43(55(2)53-47)31-9-13-33(51)14-10-31/h5-24,26-27,42-45,48-49H,25H2,1-4H3

Standard InChI Key:  MBJGVOVKOPGOCO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2251683

   3-(4-fluorophenyl)-5-[5-[[3-[3-(4-fluorophenyl)-2-methyl-6-(4-nitrophenyl)-3a,5-dihydro-3H-pyrazolo[3,4-d][1,3]thiazol-5-yl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-2-methyl-6-(4-nitrophenyl)-3a,5-dihydro-3H-pyrazolo[3,4-d][1,3]thiazole

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: 941.05

Molecular Weight (Monoisotopic): 940.2637

AlogP: 10.63

#Rotatable Bonds: 12

Polar Surface Area: 142.42

Molecular Species: NEUTRAL

HBA: 14

HBD: ┄

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 10.35

CX LogD: 10.35

Aromatic Rings: 6

Heavy Atoms: 67

QED Weighted: 0.09

Np Likeness Score: -0.42

References

1. Sanjeeva Reddy C, Srinivas A, Nagaraj A..  (2009)  Synthesis, nematicidal and antimicrobial properties of Bis-[4-methoxy-3-[3-(4-fluorophenyl)-6-(4-methylphenyl)-2(aryl)-tetrahydro-2H-pyrazolo[3,4-d]thiazol-5-yl]phenyl]methanes.,  57  (7): [PMID:19571412] [10.1248/cpb.57.685]

Source

Source(1):

• Scientific Literature