ID: ALA4791213

Max Phase: Preclinical

Molecular Formula: C15H24FN5O2

Molecular Weight: 325.39

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)(F)CCCNc1ncc(C(N)=O)c(NC2(CO)CC2)n1

Standard InChI:  InChI=1S/C15H24FN5O2/c1-14(2,16)4-3-7-18-13-19-8-10(11(17)23)12(20-13)21-15(9-22)5-6-15/h8,22H,3-7,9H2,1-2H3,(H2,17,23)(H2,18,19,20,21)

Standard InChI Key:  UXVFUQUYAYWCMO-UHFFFAOYSA-N

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

Properties

Molecular Weight: 325.39

Molecular Weight (Monoisotopic): 325.1914

AlogP: 1.45

#Rotatable Bonds: 9

Polar Surface Area: 113.16

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.54

CX Basic pKa: 5.78

CX LogP: 0.94

CX LogD: 0.93

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.51

Np Likeness Score: -0.82

References

1. Sabnis RW..  (2021)  Novel Pyrimidine-5-carboxamide Compounds as NNMT Inhibitors for Treating Diabetes.,  12  (4.0): [PMID:33859793] [10.1021/acsmedchemlett.1c00150]

2. 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