ID: ALA5172701

Max Phase: Preclinical

Molecular Formula: C23H40N3NaO8S

Molecular Weight: 519.66

Representations

Canonical SMILES:  CCCC1CCC(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/C23H41N3O8S.Na/c1-4-5-15-6-8-17(9-7-15)34-23(30)26-18(12-14(2)3)21(28)25-19(22(29)35(31,32)33)13-16-10-11-24-20(16)27;/h14-19,22,29H,4-13H2,1-3H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33);/q;+1/p-1/t15?,16-,17?,18+,19+,22?;/m1./s1

Standard InChI Key:  HMBHQNMSCOCNRP-NPZQQJBHSA-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: 519.66

Molecular Weight (Monoisotopic): 519.2614

AlogP: 1.70

#Rotatable Bonds: 12

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: 0.70

CX LogD: -0.59

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.24

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