ID: ALA5173283

Max Phase: Preclinical

Molecular Formula: C21H34F2N3NaO8S

Molecular Weight: 527.59

Representations

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

Standard InChI:  InChI=1S/C21H35F2N3O8S.Na/c1-12(2)9-15(26-20(30)34-11-13-3-6-21(22,23)7-4-13)18(28)25-16(19(29)35(31,32)33)10-14-5-8-24-17(14)27;/h12-16,19,29H,3-11H2,1-2H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33);/q;+1/p-1/t14-,15+,16+,19?;/m1./s1

Standard InChI Key:  VMBDYJYYWFAIPR-NBAAEXQYSA-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: 527.59

Molecular Weight (Monoisotopic): 527.2113

AlogP: 1.17

#Rotatable Bonds: 11

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: -0.67

CX LogD: -1.96

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.25

Np Likeness Score: 0.32

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