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

ID: ALA2251677

Chembl Id: CHEMBL2251677

PubChem CID: 44179620

Max Phase: Preclinical

Molecular Formula: C53H50Cl2F2N6O2S2

Molecular Weight: 976.06

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C53H50Cl2F2N6O2S2/c1-30(2)62-46(34-9-17-38(56)18-10-34)48-50(58-62)60(40-21-13-36(54)14-22-40)52(66-48)42-28-32(7-25-44(42)64-5)27-33-8-26-45(65-6)43(29-33)53-61(41-23-15-37(55)16-24-41)51-49(67-53)47(63(59-51)31(3)4)35-11-19-39(57)20-12-35/h7-26,28-31,46-49,52-53H,27H2,1-6H3

Standard InChI Key:  JYNRSCACKGPNLU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2251677

   6-(4-chlorophenyl)-5-[5-[[3-[6-(4-chlorophenyl)-3-(4-fluorophenyl)-2-propan-2-yl-3a,5-dihydro-3H-pyrazolo[3,4-d][1,3]thiazol-5-yl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-3-(4-fluorophenyl)-2-propan-2-yl-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: 976.06

Molecular Weight (Monoisotopic): 974.2782

AlogP: 13.68

#Rotatable Bonds: 12

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: 0.03

CX LogP: 13.23

CX LogD: 13.23

Aromatic Rings: 6

Heavy Atoms: 67

QED Weighted: 0.12

Np Likeness Score: -0.37

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