ID: ALA5221086

Max Phase: Preclinical

Molecular Formula: C9H12N2O2

Molecular Weight: 180.21

Representations

Canonical SMILES:  CCOc1cc(C)c(C(N)=O)cn1

Standard InChI:  InChI=1S/C9H12N2O2/c1-3-13-8-4-6(2)7(5-11-8)9(10)12/h4-5H,3H2,1-2H3,(H2,10,12)

Standard InChI Key:  WWMJKSZCEGPXPV-UHFFFAOYSA-N

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

Properties

Molecular Weight: 180.21

Molecular Weight (Monoisotopic): 180.0899

AlogP: 0.89

#Rotatable Bonds: 3

Polar Surface Area: 65.21

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.92

CX Basic pKa: 2.44

CX LogP: 0.91

CX LogD: 0.91

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.75

Np Likeness Score: -1.66

References

1. 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