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

ID: ALA2251679

Chembl Id: CHEMBL2251679

PubChem CID: 44179757

Max Phase: Preclinical

Molecular Formula: C61H50F2N8O8S2

Molecular Weight: 1125.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(N2N=C3C(SC(c4cc(Cc5ccc(OC)c(C6SC7C(=NN(c8ccc(OC)cc8)C7c7ccc(F)cc7)N6c6ccc([N+](=O)[O-])cc6)c5)ccc4OC)N3c3ccc([N+](=O)[O-])cc3)C2c2ccc(F)cc2)cc1

Standard InChI:  InChI=1S/C61H50F2N8O8S2/c1-76-48-27-23-44(24-28-48)68-54(38-7-11-40(62)12-8-38)56-58(64-68)66(42-15-19-46(20-16-42)70(72)73)60(80-56)50-34-36(5-31-52(50)78-3)33-37-6-32-53(79-4)51(35-37)61-67(43-17-21-47(22-18-43)71(74)75)59-57(81-61)55(39-9-13-41(63)14-10-39)69(65-59)45-25-29-49(77-2)30-26-45/h5-32,34-35,54-57,60-61H,33H2,1-4H3

Standard InChI Key:  BHBBPVGFOURXSL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2251679

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

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1125.25

Molecular Weight (Monoisotopic): 1124.3161

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

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