ID: ALA5175540

Chembl Id: CHEMBL5175540

PubChem CID: 168274537

Max Phase: Preclinical

Molecular Formula: C21H33F2N3O5

Molecular Weight: 445.51

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)OCC1CCC(F)(F)CC1)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O

Standard InChI:  InChI=1S/C21H33F2N3O5/c1-13(2)9-17(19(29)25-16(11-27)10-15-5-8-24-18(15)28)26-20(30)31-12-14-3-6-21(22,23)7-4-14/h11,13-17H,3-10,12H2,1-2H3,(H,24,28)(H,25,29)(H,26,30)/t15-,16+,17+/m1/s1

Standard InChI Key:  COXVPYKZDDKVRF-IKGGRYGDSA-N

Alternative Forms

1. Parent:

   

   ALA5175540

   ---

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: 445.51

Molecular Weight (Monoisotopic): 445.2388

AlogP: 2.16

#Rotatable Bonds: 10

Polar Surface Area: 113.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.87

CX Basic pKa: ┄

CX LogP: 1.15

CX LogD: 1.15

Aromatic Rings: ┄

Heavy Atoms: 31

QED Weighted: 0.45

Np Likeness Score: 0.45

References

1. Li Petri G, Di Martino S, De Rosa M..  (2022)  Peptidomimetics: An Overview of Recent Medicinal Chemistry Efforts toward the Discovery of Novel Small Molecule Inhibitors.,  65  (11.0): [PMID:35604326] [10.1021/acs.jmedchem.2c00123]

Source

Source(1):

• Scientific Literature