N-(2-(difluoromethoxy)benzyl)-N-(oxazol-2-ylmethyl)-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-carboxamide

ID: ALA4758712

PubChem CID: 162658751

Max Phase: Preclinical

Molecular Formula: C22H22F2N4O4

Molecular Weight: 444.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1c[nH]c(C(=O)N2CCCC2)c1)N(Cc1ncco1)Cc1ccccc1OC(F)F

Standard InChI:  InChI=1S/C22H22F2N4O4/c23-22(24)32-18-6-2-1-5-15(18)13-28(14-19-25-7-10-31-19)20(29)16-11-17(26-12-16)21(30)27-8-3-4-9-27/h1-2,5-7,10-12,22,26H,3-4,8-9,13-14H2

Standard InChI Key:  QYDKOIRQXZXKTQ-UHFFFAOYSA-N

Molfile:  

 
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   29.5160   -7.5803    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.8161   -7.0206    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 32 16  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4758712

   ---

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: 444.44

Molecular Weight (Monoisotopic): 444.1609

AlogP: 3.68

#Rotatable Bonds: 8

Polar Surface Area: 91.67

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.15

CX Basic pKa: ┄

CX LogP: 2.21

CX LogD: 2.21

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.57

Np Likeness Score: -1.79

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