3-iodo-N-[2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]benzamide

ID: ALA4780968

Chembl Id: CHEMBL4780968

PubChem CID: 3794714

Max Phase: Preclinical

Molecular Formula: C16H12Cl3I2N3OS

Molecular Weight: 654.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NC(NC(=S)Nc1ccc(I)cc1)C(Cl)(Cl)Cl)c1cccc(I)c1

Standard InChI:  InChI=1S/C16H12Cl3I2N3OS/c17-16(18,19)14(23-13(25)9-2-1-3-11(21)8-9)24-15(26)22-12-6-4-10(20)5-7-12/h1-8,14H,(H,23,25)(H2,22,24,26)

Standard InChI Key:  SQOVTFHBSUSOAM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4780968

   3-iodo-N-(2,2,2-trichloro-1-{[(4-iodoanilino)carbothioyl]amino}ethyl)benzamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 654.53

Molecular Weight (Monoisotopic): 652.7856

AlogP: 5.31

#Rotatable Bonds: 4

Polar Surface Area: 53.16

Molecular Species: NEUTRAL

HBA: 2

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.03

CX Basic pKa: ┄

CX LogP: 6.63

CX LogD: 6.63

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.18

Np Likeness Score: -1.91

References

1. Chen L,Cheng B,Sun Q,Lai L.  (2021)  Ligand-based optimization and biological evaluation of N-(2,2,2-trichloro-1-(3-phenylthioureido)ethyl)acetamide derivatives as potent intrinsically disordered protein c-Myc inhibitors.,  31  [PMID:33246106] [10.1016/j.bmcl.2020.127711]

Source

Source(1):

• Scientific Literature