N-(2-(difluoromethoxy)benzyl)-N-(2-(methylamino)-2-oxoethyl)-2-(pyrrolidine-1-carbonyl)-1H-imidazole-4-carboxamide

ID: ALA4779479

Chembl Id: CHEMBL4779479

PubChem CID: 155883051

Max Phase: Preclinical

Molecular Formula: C20H23F2N5O4

Molecular Weight: 435.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC(=O)CN(Cc1ccccc1OC(F)F)C(=O)c1c[nH]c(C(=O)N2CCCC2)n1

Standard InChI:  InChI=1S/C20H23F2N5O4/c1-23-16(28)12-27(11-13-6-2-3-7-15(13)31-20(21)22)18(29)14-10-24-17(25-14)19(30)26-8-4-5-9-26/h2-3,6-7,10,20H,4-5,8-9,11-12H2,1H3,(H,23,28)(H,24,25)

Standard InChI Key:  UHBFOFSFPSKTRS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4779479

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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: 435.43

Molecular Weight (Monoisotopic): 435.1718

AlogP: 1.64

#Rotatable Bonds: 8

Polar Surface Area: 107.63

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.98

CX Basic pKa: 0.04

CX LogP: 1.01

CX LogD: 1.01

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.66

Np Likeness Score: -1.78

References

1. Veerman JJN,Bruseker YB,Damen E,Heijne EH,van Bruggen W,Hekking KFW,Winkel R,Hupp CD,Keefe AD,Liu J,Thomson HA,Zhang Y,Cuozzo JW,McRiner AJ,Mulvihill MJ,van Rijnsbergen P,Zech B,Renzetti LM,Babiss L,Müller G.  (2021)  Discovery of 2,4-1H-Imidazole Carboxamides as Potent and Selective TAK1 Inhibitors.,  12  (4.0): [PMID:33859795] [10.1021/acsmedchemlett.0c00547]

Source

Source(1):

• Scientific Literature