1-((3-chloro-4-fluorophenylamino)methyl)-3-((2,4-dichlorophenoxy)methyl)-4-((5-(2,4-dichlorophenyl)furan-2-yl)methyleneamino)-1H-1,2,4-triazole-5(4H)-thione

ID: ALA2288591

Chembl Id: CHEMBL2288591

PubChem CID: 10770753

Max Phase: Preclinical

Molecular Formula: C27H17Cl5FN5O2S

Molecular Weight: 671.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccc(NCn2nc(COc3ccc(Cl)cc3Cl)n(/N=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)c2=S)cc1Cl

Standard InChI:  InChI=1S/C27H17Cl5FN5O2S/c28-15-1-5-19(20(30)9-15)24-8-4-18(40-24)12-35-38-26(13-39-25-7-2-16(29)10-22(25)32)36-37(27(38)41)14-34-17-3-6-23(33)21(31)11-17/h1-12,34H,13-14H2/b35-12+

Standard InChI Key:  QZIGYVKNCPXBOT-RHQFVSDJSA-N

Alternative Forms

1. Parent:

   

   ALA2288591

   2-[(3-chloro-4-fluoroanilino)methyl]-5-[(2,4-dichlorophenoxy)methyl]-4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3-thione

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: 671.80

Molecular Weight (Monoisotopic): 668.9530

AlogP: 9.61

#Rotatable Bonds: 9

Polar Surface Area: 69.51

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 2.15

CX LogP: 9.38

CX LogD: 9.38

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.12

Np Likeness Score: -1.89

References

1. Holla BS, Rao BS, Shridhara K, Akberali PM..  (2000)  Studies on arylfuran derivatives. Part XI. Synthesis, characterisation and biological studies on some Mannich bases carrying 2,4-dichlorophenylfurfural moiety.,  55  (5): [PMID:10983278] [10.1016/s0014-827x(00)00033-1]

Source

Source(1):

• Scientific Literature