rac-3-ethyl-N-(4-methoxyphenyl)-3-methyl-2,5-dioxo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine-7-sulfonamide

ID: ALA2376329

Chembl Id: CHEMBL2376329

PubChem CID: 71603097

Max Phase: Preclinical

Molecular Formula: C19H21N3O5S

Molecular Weight: 403.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2NC1=O

Standard InChI:  InChI=1S/C19H21N3O5S/c1-4-19(2)18(24)20-16-10-9-14(11-15(16)17(23)21-19)28(25,26)22-12-5-7-13(27-3)8-6-12/h5-11,22H,4H2,1-3H3,(H,20,24)(H,21,23)

Standard InChI Key:  MDMMWSVMDMOFFW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2376329

   3-ethyl-N-(4-methoxyphenyl)-3-methyl-2,5-dioxo-1,4-dihydro-1,4-benzodiazepine-7-sulfonamide

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: 403.46

Molecular Weight (Monoisotopic): 403.1202

AlogP: 2.35

#Rotatable Bonds: 5

Polar Surface Area: 113.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.01

CX Basic pKa: ┄

CX LogP: 2.49

CX LogD: 2.41

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.71

Np Likeness Score: -1.04

References

1. Barlind JG, Buckett LK, Crosby SG, Davidsson Ö, Emtenäs H, Ertan A, Jurva U, Lemurell M, Gutierrez PM, Nilsson K, O'Mahony G, Petersson AU, Redzic A, Wågberg F, Yuan ZQ..  (2013)  Identification and design of a novel series of MGAT2 inhibitors.,  23  (9): [PMID:23541669] [10.1016/j.bmcl.2013.02.084]

Source

Source(1):

• Scientific Literature