ID: ALA4860737

Max Phase: Preclinical

Molecular Formula: C21H23BrN4O4

Molecular Weight: 475.34

Molecule Type: Unknown

Representations

Canonical SMILES:  CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cc(Br)cc(C(=O)O)c2)c1=O

Standard InChI:  InChI=1S/C21H23BrN4O4/c1-2-3-7-25-18(24-6-4-5-17(23)13-24)11-19(27)26(21(25)30)12-14-8-15(20(28)29)10-16(22)9-14/h8-11,17H,4-7,12-13,23H2,1H3,(H,28,29)/t17-/m1/s1

Standard InChI Key:  LQKFJSHRYWSHQP-QGZVFWFLSA-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: 475.34

Molecular Weight (Monoisotopic): 474.0903

AlogP: 1.47

#Rotatable Bonds: 5

Polar Surface Area: 110.56

Molecular Species: ZWITTERION

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.89

CX Basic pKa: 9.47

CX LogP: 0.53

CX LogD: 0.52

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.63

Np Likeness Score: -0.68

References

1. Li Q, Deng X, Jiang N, Meng L, Xing J, Jiang W, Xu Y..  (2021)  Identification and structure-activity relationship exploration of uracil-based benzoic acid and ester derivatives as novel dipeptidyl Peptidase-4 inhibitors for the treatment of type 2 diabetes mellitus.,  225  [PMID:34399391] [10.1016/j.ejmech.2021.113765]

Source

Source(1):

• Scientific Literature