ID: ALA5184284

Max Phase: Preclinical

Molecular Formula: C20H32F2N3NaO8S

Molecular Weight: 513.56

Representations

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

Standard InChI:  InChI=1S/C20H33F2N3O8S.Na/c1-11(2)9-14(25-19(29)33-13-3-6-20(21,22)7-4-13)17(27)24-15(18(28)34(30,31)32)10-12-5-8-23-16(12)26;/h11-15,18,28H,3-10H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32);/q;+1/p-1/t12-,14+,15+,18?;/m1./s1

Standard InChI Key:  AFIVWRYBNCXTGK-PJCFHTIQSA-M

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: 513.56

Molecular Weight (Monoisotopic): 513.1956

AlogP: 0.92

#Rotatable Bonds: 10

Polar Surface Area: 171.13

Molecular Species: ACID

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -1.05

CX Basic pKa:

CX LogP: -0.98

CX LogD: -2.28

Aromatic Rings: 0

Heavy Atoms: 34

QED Weighted: 0.27

Np Likeness Score: 0.48

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