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

ID: ALA2251671

Chembl Id: CHEMBL2251671

PubChem CID: 44179458

Max Phase: Preclinical

Molecular Formula: C55H56F2N6O2S2

Molecular Weight: 935.22

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C55H56F2N6O2S2/c1-32(2)62-48(38-15-19-40(56)20-16-38)50-52(58-62)60(42-23-9-34(5)10-24-42)54(66-50)44-30-36(13-27-46(44)64-7)29-37-14-28-47(65-8)45(31-37)55-61(43-25-11-35(6)12-26-43)53-51(67-55)49(63(59-53)33(3)4)39-17-21-41(57)22-18-39/h9-28,30-33,48-51,54-55H,29H2,1-8H3

Standard InChI Key:  UDGBQCBTHSNWDV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2251671

   3-(4-fluorophenyl)-5-[5-[[3-[3-(4-fluorophenyl)-6-(4-methylphenyl)-2-propan-2-yl-3a,5-dihydro-3H-pyrazolo[3,4-d][1,3]thiazol-5-yl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-6-(4-methylphenyl)-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: 935.22

Molecular Weight (Monoisotopic): 934.3874

AlogP: 12.99

#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: 0.41

CX LogP: 13.05

CX LogD: 13.05

Aromatic Rings: 6

Heavy Atoms: 67

QED Weighted: 0.12

Np Likeness Score: -0.33

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