ID: ALA71733

Max Phase: Phase

Molecular Formula: C7H9N2O+

Molecular Weight: 137.16

Molecule Type: Small molecule

Representations

Synonyms (4): 1-mna | Tria-662 | Trigonellamide | Trigonellinamide
Synonyms from Alternative Forms(4):

Canonical SMILES:  C[n+]1cccc(C(N)=O)c1

Standard InChI:  InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1

Standard InChI Key:  LDHMAVIPBRSVRG-UHFFFAOYSA-O

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Properties

Molecular Weight: 137.16

Molecular Weight (Monoisotopic): 137.0709

AlogP: -0.39

#Rotatable Bonds: 1

Polar Surface Area: 46.97

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.24

CX Basic pKa:

CX LogP: -4.34

CX LogD: -4.34

Aromatic Rings: 1

Heavy Atoms: 10

QED Weighted: 0.53

Np Likeness Score: -0.21

References

1. Rollema H, Johnson EA, Booth RG, Caldera P, Lampen P, Youngster SK, Trevor AJ, Naiman N, Castagnoli N..  (1990)  In vivo intracerebral microdialysis studies in rats of MPP+ analogues and related charged species.,  33  (8): [PMID:2374149] [10.1021/jm00170a029]

2. Real AM, Hong S, Pissios P..  (2013)  Nicotinamide N-oxidation by CYP2E1 in human liver microsomes.,  41  (3): [PMID:23418369] [10.1124/dmd.112.049734]

3. Neelakantan H, Wang HY, Vance V, Hommel JD, McHardy SF, Watowich SJ..  (2017)  Structure-Activity Relationship for Small Molecule Inhibitors of Nicotinamide N-Methyltransferase.,  60  (12): [PMID:28548833] [10.1021/acs.jmedchem.7b00389]

4. Unpublished dataset, 

5. Iyamu ID, Huang R..  (2021)  Mechanisms and inhibitors of nicotinamide N-methyltransferase.,  12  (8.0): [PMID:34458733] [10.1039/D1MD00016K]

Source

Source(2):

• Scientific Literature
• Clinical Candidates