6-((2-(3-(aminomethyl)phenyl)-2-methylpropyl)amino)nicotinamide

ID: ALA5275681

Chembl Id: CHEMBL5275681

Max Phase: Preclinical

Molecular Formula: C17H22N4O

Molecular Weight: 298.39

Names and Identifiers

Canonical SMILES:  CC(C)(CNc1ccc(C(N)=O)cn1)c1cccc(CN)c1

Standard InChI:  InChI=1S/C17H22N4O/c1-17(2,14-5-3-4-12(8-14)9-18)11-21-15-7-6-13(10-20-15)16(19)22/h3-8,10H,9,11,18H2,1-2H3,(H2,19,22)(H,20,21)

Standard InChI Key:  HCKZSLBARGVRKK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5275681

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 298.39

Molecular Weight (Monoisotopic): 298.1794

AlogP: 2.03

#Rotatable Bonds: 6

Polar Surface Area: 94.03

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.30

CX LogP: 1.56

CX LogD: -0.33

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.76

Np Likeness Score: -1.32

References

1. Wilkinson AJ, Ooi N, Finlayson J, Lee VE, Lyth D, Maskew KS, Newman R, Orr D, Ansell K, Birchall K, Canning P, Coombs P, Fusani L, McIver E, Pisco J, Ireland PM, Jenkins C, Norville IH, Southern SJ, Cowan R, Hall G, Kettleborough C, Savage VJ, Cooper IR..  (2023)  Evaluating the druggability of TrmD, a potential antibacterial target, through design and microbiological profiling of a series of potent TrmD inhibitors.,  90  [PMID:37187252] [10.1016/j.bmcl.2023.129331]

Source

Source(1):

• Scientific Literature