Linagliptin

ID: ALA4747683

Chembl Id: CHEMBL4747683

PubChem CID: 162650264

Max Phase: Preclinical

Molecular Formula: C25H30N8O2

Molecular Weight: 474.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CC1=NC3C=CC=CC3C(C)=N1)c(=O)n2C

Standard InChI:  InChI=1S/C25H30N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17-19H,8-9,12-15,26H2,1-3H3/t17-,18?,19?/m1/s1

Standard InChI Key:  KQPQOENOYPKDIN-LMDPOFIKSA-N

Alternative Forms

1. Parent:

   

   ALA4747683

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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

Calculated Properties

Molecular Weight: 474.57

Molecular Weight (Monoisotopic): 474.2492

AlogP: 0.83

#Rotatable Bonds: 4

Polar Surface Area: 115.80

Molecular Species: BASE

HBA: 10

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.86

CX LogP: 1.47

CX LogD: -0.89

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.66

Np Likeness Score: -0.71

References

1. Jung HJ,Nam EH,Park JY,Ghosh P,Kim IS.  (2021)  Identification of BR102910 as a selective fibroblast activation protein (FAP) inhibitor.,  37  [PMID:33571650] [10.1016/j.bmcl.2021.127846]

Source

Source(1):

• Scientific Literature