ID: ALA5190394

Chembl Id: CHEMBL5190394

PubChem CID: 168284079

Max Phase: Preclinical

Molecular Formula: C20H34N3NaO8S

Molecular Weight: 477.58

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)OC1CCCCC1)C(=O)N[C@@H](C[C@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]

Standard InChI:  InChI=1S/C20H35N3O8S.Na/c1-12(2)10-15(23-20(27)31-14-6-4-3-5-7-14)18(25)22-16(19(26)32(28,29)30)11-13-8-9-21-17(13)24;/h12-16,19,26H,3-11H2,1-2H3,(H,21,24)(H,22,25)(H,23,27)(H,28,29,30);/q;+1/p-1/t13-,15+,16+,19?;/m1./s1

Standard InChI Key:  VKLPAOFRFXPMOE-HQLHAZHKSA-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

Calculated Properties

Molecular Weight: 477.58

Molecular Weight (Monoisotopic): 477.2145

AlogP: 0.68

#Rotatable Bonds: 10

Polar Surface Area: 171.13

Molecular Species: ACID

HBA: 7

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: -1.05

CX Basic pKa: ┄

CX LogP: -0.47

CX LogD: -1.77

Aromatic Rings: ┄

Heavy Atoms: 32

QED Weighted: 0.29

Np Likeness Score: 0.47

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