ID: ALA5188945

Chembl Id: CHEMBL5188945

PubChem CID: 168279440

Max Phase: Preclinical

Molecular Formula: C24H42N3NaO8S

Molecular Weight: 533.69

Names and Identifiers

Canonical SMILES:  CCCCC1CCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@H]2CCNC2=O)C(O)S(=O)(=O)[O-])CC1.[Na+]

Standard InChI:  InChI=1S/C24H43N3O8S.Na/c1-4-5-6-16-7-9-18(10-8-16)35-24(31)27-19(13-15(2)3)22(29)26-20(23(30)36(32,33)34)14-17-11-12-25-21(17)28;/h15-20,23,30H,4-14H2,1-3H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34);/q;+1/p-1/t16?,17-,18?,19+,20+,23?;/m1./s1

Standard InChI Key:  IKTQERHYLZURFK-RCEIHPDXSA-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: 533.69

Molecular Weight (Monoisotopic): 533.2771

AlogP: 2.09

#Rotatable Bonds: 13

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: 1.15

CX LogD: -0.14

Aromatic Rings: ┄

Heavy Atoms: 36

QED Weighted: 0.22

Np Likeness Score: 0.51

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