3-(diethylamino)propyl 3-((5-(4-chlorophenyl)-2-oxo-2H-1,3,4-thiadiazin-3(6H)-yl)methyl)phenylcarbamate

ID: ALA3402763

Chembl Id: CHEMBL3402763

PubChem CID: 16734139

Max Phase: Preclinical

Molecular Formula: C24H29ClN4O3S

Molecular Weight: 489.04

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CCCOC(=O)Nc1cccc(CN2N=C(c3ccc(Cl)cc3)CSC2=O)c1

Standard InChI:  InChI=1S/C24H29ClN4O3S/c1-3-28(4-2)13-6-14-32-23(30)26-21-8-5-7-18(15-21)16-29-24(31)33-17-22(27-29)19-9-11-20(25)12-10-19/h5,7-12,15H,3-4,6,13-14,16-17H2,1-2H3,(H,26,30)

Standard InChI Key:  XSINRHAIBWWSLP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3402763

   3-Diethylaminopropyl{3-[5-(4-chlorophenyl)-2-oxo-6h-1,3,4-thiadiazin-3-ylmethyl]phenyl}carbamate

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: 489.04

Molecular Weight (Monoisotopic): 488.1649

AlogP: 5.69

#Rotatable Bonds: 10

Polar Surface Area: 74.24

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.01

CX Basic pKa: 10.00

CX LogP: 4.92

CX LogD: 2.37

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: -1.67

References

1. Dorsch D, Schadt O, Stieber F, Meyring M, Grädler U, Bladt F, Friese-Hamim M, Knühl C, Pehl U, Blaukat A..  (2015)  Identification and optimization of pyridazinones as potent and selective c-Met kinase inhibitors.,  25  (7): [PMID:25736998] [10.1016/j.bmcl.2015.02.002]

Source

Source(1):

• Scientific Literature