SID532023

ID: ALA1968823

Chembl Id: CHEMBL1968823

PubChem CID: 9572362

Max Phase: Preclinical

Molecular Formula: C27H18Cl4FN5O2S

Molecular Weight: 637.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccc(NCn2nc(COc3ccccc3Cl)n(/N=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)c2=S)cc1Cl

Standard InChI:  InChI=1S/C27H18Cl4FN5O2S/c28-16-5-8-19(21(30)11-16)24-10-7-18(39-24)13-34-37-26(14-38-25-4-2-1-3-20(25)29)35-36(27(37)40)15-33-17-6-9-23(32)22(31)12-17/h1-13,33H,14-15H2/b34-13+

Standard InChI Key:  RGKLCPVSHVWOHW-RPUDKEGQSA-N

Alternative Forms

1. Parent:

   

   ALA1968823

   2-[(3-chloro-4-fluoroanilino)methyl]-5-[(2-chlorophenoxy)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: 637.35

Molecular Weight (Monoisotopic): 634.9919

AlogP: 8.96

#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: 8.78

CX LogD: 8.78

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.13

Np Likeness Score: -2.03

References

1. PubChem BioAssay data set, 

2. 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(2):

• Scientific Literature
• PubChem BioAssays