ID: ALA4857729

Max Phase: Preclinical

Molecular Formula: C21H23FN4O4

Molecular Weight: 414.44

Molecule Type: Unknown

Representations

Canonical SMILES:  CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cc(C(=O)O)ccc2F)c1=O

Standard InChI:  InChI=1S/C21H23FN4O4/c1-2-3-9-25-18(24-8-4-5-16(23)13-24)11-19(27)26(21(25)30)12-15-10-14(20(28)29)6-7-17(15)22/h6-7,10-11,16H,4-5,8-9,12-13,23H2,1H3,(H,28,29)/t16-/m1/s1

Standard InChI Key:  JUESYHSIIJPPEA-MRXNPFEDSA-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: 414.44

Molecular Weight (Monoisotopic): 414.1703

AlogP: 0.85

#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: 4.18

CX Basic pKa: 9.47

CX LogP: -0.10

CX LogD: -0.10

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.70

Np Likeness Score: -0.91

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