ID: ALA4852700

Max Phase: Preclinical

Molecular Formula: C22H25BrN4O4

Molecular Weight: 489.37

Molecule Type: Unknown

Representations

Canonical SMILES:  CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cccc(C(=O)OC)c2Br)c1=O

Standard InChI:  InChI=1S/C22H25BrN4O4/c1-3-4-11-26-18(25-10-6-8-16(24)14-25)12-19(28)27(22(26)30)13-15-7-5-9-17(20(15)23)21(29)31-2/h5,7,9,12,16H,6,8,10-11,13-14,24H2,1-2H3/t16-/m1/s1

Standard InChI Key:  AGVUHOUURHWRPO-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: 489.37

Molecular Weight (Monoisotopic): 488.1059

AlogP: 1.56

#Rotatable Bonds: 5

Polar Surface Area: 99.56

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.47

CX LogP: 3.14

CX LogD: 1.11

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.51

Np Likeness Score: -0.64

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