ID: ALA5174145

Max Phase: Preclinical

Molecular Formula: C20H31F2N3O5

Molecular Weight: 431.48

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)OC1CCC(F)(F)CC1)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O

Standard InChI:  InChI=1S/C20H31F2N3O5/c1-12(2)9-16(25-19(29)30-15-3-6-20(21,22)7-4-15)18(28)24-14(11-26)10-13-5-8-23-17(13)27/h11-16H,3-10H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)/t13-,14+,16+/m1/s1

Standard InChI Key:  PHUZMTSQHVZDOX-YCPHGPKFSA-N

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

Properties

Molecular Weight: 431.48

Molecular Weight (Monoisotopic): 431.2232

AlogP: 1.92

#Rotatable Bonds: 9

Polar Surface Area: 113.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.58

CX Basic pKa:

CX LogP: 0.84

CX LogD: 0.84

Aromatic Rings: 0

Heavy Atoms: 30

QED Weighted: 0.48

Np Likeness Score: 0.63

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