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

ID: ALA2251682

Chembl Id: CHEMBL2251682

PubChem CID: 44179833

Max Phase: Preclinical

Molecular Formula: C53H50F2N8O6S2

Molecular Weight: 997.16

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C53H50F2N8O6S2/c1-30(2)60-46(34-9-13-36(54)14-10-34)48-50(56-60)58(38-17-21-40(22-18-38)62(64)65)52(70-48)42-28-32(7-25-44(42)68-5)27-33-8-26-45(69-6)43(29-33)53-59(39-19-23-41(24-20-39)63(66)67)51-49(71-53)47(61(57-51)31(3)4)35-11-15-37(55)16-12-35/h7-26,28-31,46-49,52-53H,27H2,1-6H3

Standard InChI Key:  BMYFBYFERJMAPA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2251682

   3-(4-fluorophenyl)-5-[5-[[3-[3-(4-fluorophenyl)-6-(4-nitrophenyl)-2-propan-2-yl-3a,5-dihydro-3H-pyrazolo[3,4-d][1,3]thiazol-5-yl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-6-(4-nitrophenyl)-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: 997.16

Molecular Weight (Monoisotopic): 996.3263

AlogP: 12.19

#Rotatable Bonds: 14

Polar Surface Area: 142.42

Molecular Species: NEUTRAL

HBA: 14

HBD: ┄

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 11.90

CX LogD: 11.90

Aromatic Rings: 6

Heavy Atoms: 71

QED Weighted: 0.08

Np Likeness Score: -0.42

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