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

ID: ALA2251676

Chembl Id: CHEMBL2251676

PubChem CID: 44179619

Max Phase: Preclinical

Molecular Formula: C61H50Cl2F2N6O2S2

Molecular Weight: 1072.15

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(Cc2ccc(OC)c(C3SC4C(=NN(Cc5ccccc5)C4c4ccc(F)cc4)N3c3ccc(Cl)cc3)c2)cc1C1SC2C(=NN(Cc3ccccc3)C2c2ccc(F)cc2)N1c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C61H50Cl2F2N6O2S2/c1-72-52-31-13-40(34-50(52)60-70(48-27-19-44(62)20-28-48)58-56(74-60)54(42-15-23-46(64)24-16-42)68(66-58)36-38-9-5-3-6-10-38)33-41-14-32-53(73-2)51(35-41)61-71(49-29-21-45(63)22-30-49)59-57(75-61)55(43-17-25-47(65)26-18-43)69(67-59)37-39-11-7-4-8-12-39/h3-32,34-35,54-57,60-61H,33,36-37H2,1-2H3

Standard InChI Key:  KQFXPTIMEBNKLQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2251676

   2-benzyl-5-[5-[[3-[2-benzyl-6-(4-chlorophenyl)-3-(4-fluorophenyl)-3a,5-dihydro-3H-pyrazolo[3,4-d][1,3]thiazol-5-yl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-6-(4-chlorophenyl)-3-(4-fluorophenyl)-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: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1072.15

Molecular Weight (Monoisotopic): 1070.2782

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