N-(3,4-dichlorophenyl)-2-((3-fluorophenyl)imino)-5-methylthiazolidine-3-carboxamide

ID: ALA5274229

Chembl Id: CHEMBL5274229

Max Phase: Preclinical

Molecular Formula: C17H14Cl2FN3OS

Molecular Weight: 398.29

Names and Identifiers

Canonical SMILES:  CC1CN(C(=O)Nc2ccc(Cl)c(Cl)c2)/C(=N/c2cccc(F)c2)S1

Standard InChI:  InChI=1S/C17H14Cl2FN3OS/c1-10-9-23(16(24)21-13-5-6-14(18)15(19)8-13)17(25-10)22-12-4-2-3-11(20)7-12/h2-8,10H,9H2,1H3,(H,21,24)/b22-17-

Standard InChI Key:  BBFADOMAPZXJDB-XLNRJJMWSA-N

Alternative Forms

1. Parent:

   

   ALA5274229

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 398.29

Molecular Weight (Monoisotopic): 397.0219

AlogP: 5.79

#Rotatable Bonds: 2

Polar Surface Area: 44.70

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.55

CX Basic pKa: 3.17

CX LogP: 5.84

CX LogD: 5.84

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.70

Np Likeness Score: -2.10

References

1. Chen Y, Zhou X..  (2020)  Research progress of mTOR inhibitors.,  208  [PMID:32966896] [10.1016/j.ejmech.2020.112820]

Source

Source(1):

• Scientific Literature