(1S,3S,5S)-2-((S)-2-amino-2-((1s,3R,5R,7S)-3-hydroxyadamantan-1-yl)acetyl)-6,6-difluoro-2-azabicyclo[3.2.0]heptane-3-carbonitrile

ID: ALA5279548

Chembl Id: CHEMBL5279548

Max Phase: Preclinical

Molecular Formula: C19H25F2N3O2

Molecular Weight: 365.42

Names and Identifiers

Canonical SMILES:  N#C[C@@H]1C[C@H]2[C@H](CC2(F)F)N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2

Standard InChI:  InChI=1S/C19H25F2N3O2/c20-19(21)7-14-13(19)2-12(8-22)24(14)16(25)15(23)17-3-10-1-11(4-17)6-18(26,5-10)9-17/h10-15,26H,1-7,9,23H2/t10?,11?,12-,13-,14-,15+,17?,18?/m0/s1

Standard InChI Key:  BHPATRIWBRAYHP-GBFWRCQXSA-N

Alternative Forms

1. Parent:

   

   ALA5279548

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 365.42

Molecular Weight (Monoisotopic): 365.1915

AlogP: 1.79

#Rotatable Bonds: 2

Polar Surface Area: 90.35

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.90

CX LogP: 0.59

CX LogD: -0.02

Aromatic Rings: ┄

Heavy Atoms: 26

QED Weighted: 0.78

Np Likeness Score: -0.09

References

1. Kumar S, Mittal A, Mittal A..  (2021)  A review upon medicinal perspective and designing rationale of DPP-4 inhibitors.,  46  [PMID:34428715] [10.1016/j.bmc.2021.116354]

Source

Source(1):

• Scientific Literature