6-(methylamino)nicotinamide

ID: ALA4218848

Chembl Id: CHEMBL4218848

Cas Number: 56501-11-2

PubChem CID: 3031421

Max Phase: Preclinical

Molecular Formula: C7H9N3O

Molecular Weight: 151.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNc1ccc(C(N)=O)cn1

Standard InChI:  InChI=1S/C7H9N3O/c1-9-6-3-2-5(4-10-6)7(8)11/h2-4H,1H3,(H2,8,11)(H,9,10)

Standard InChI Key:  HDWPOVNHZLSOTE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4218848

   6-(Methylamino)nicotinamide

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: 151.17

Molecular Weight (Monoisotopic): 151.0746

AlogP: 0.22

#Rotatable Bonds: 2

Polar Surface Area: 68.01

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.11

CX LogP: -0.33

CX LogD: -0.33

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.64

Np Likeness Score: -1.45

References

1. Ruf S, Hallur MS, Anchan NK, Swamy IN, Murugesan KR, Sarkar S, Narasimhulu LK, Putta VPRK, Shaik S, Chandrasekar DV, Mane VS, Kadnur SV, Suresh J, Bhamidipati RK, Singh M, Burri RR, Kristam R, Schreuder H, Czech J, Rudolph C, Marker A, Langer T, Mullangi R, Yura T, Gosu R, Kannt A, Dhakshinamoorthy S, Rajagopal S..  (2018)  Novel nicotinamide analog as inhibitor of nicotinamide N-methyltransferase.,  28  (5): [PMID:29433927] [10.1016/j.bmcl.2018.01.058]

2. Gao Y, van Haren MJ, Moret EE, Rood JJM, Sartini D, Salvucci A, Emanuelli M, Craveur P, Babault N, Jin J, Martin NI..  (2019)  Bisubstrate Inhibitors of Nicotinamide N-Methyltransferase (NNMT) with Enhanced Activity.,  62  (14): [PMID:31265285] [10.1021/acs.jmedchem.9b00413]

3. Barrows RD, Jeffries DE, Vishe M, Tukachinsky H, Zheng SL, Li F, Ma Z, Li X, Jin S, Song H, Zhang R, Zhang S, Ni J, Luan H, Wen L, Rongshan Y, Ying C, Shair MD..  (2022)  Potent Uncompetitive Inhibitors of Nicotinamide N-Methyltransferase (NNMT) as In Vivo Chemical Probes.,  65  (21.0): [PMID:36288465] [10.1021/acs.jmedchem.2c01166]

Source

Source(1):

• Scientific Literature