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

ID: ALA2251219

Chembl Id: CHEMBL2251219

PubChem CID: 44179683

Max Phase: Preclinical

Molecular Formula: C49H42Cl2F2N6O2S2

Molecular Weight: 919.95

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C49H42Cl2F2N6O2S2/c1-56-42(30-7-15-34(52)16-8-30)44-46(54-56)58(36-19-11-32(50)12-20-36)48(62-44)38-26-28(5-23-40(38)60-3)25-29-6-24-41(61-4)39(27-29)49-59(37-21-13-33(51)14-22-37)47-45(63-49)43(57(2)55-47)31-9-17-35(53)18-10-31/h5-24,26-27,42-45,48-49H,25H2,1-4H3

Standard InChI Key:  KKNJTDPYJAPIJI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2251219

   6-(4-chlorophenyl)-5-[5-[[3-[6-(4-chlorophenyl)-3-(4-fluorophenyl)-2-methyl-3a,5-dihydro-3H-pyrazolo[3,4-d][1,3]thiazol-5-yl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-3-(4-fluorophenyl)-2-methyl-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: 919.95

Molecular Weight (Monoisotopic): 918.2156

AlogP: 12.12

#Rotatable Bonds: 10

Polar Surface Area: 56.14

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 0.08

CX LogP: 11.68

CX LogD: 11.68

Aromatic Rings: 6

Heavy Atoms: 63

QED Weighted: 0.13

Np Likeness Score: -0.38

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