ID: ALA5205550

Max Phase: Preclinical

Molecular Formula: C24H26ClN3O2S

Molecular Weight: 419.55

Representations

Canonical SMILES:  Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC[C@@H](N)C(=O)C3)sc2ccccc12.Cl

Standard InChI:  InChI=1S/C24H25N3O2S.ClH/c1-15-18-5-3-4-6-22(18)30-23(15)14-27(2)24(29)10-7-16-11-17-8-9-19(25)21(28)12-20(17)26-13-16;/h3-7,10-11,13,19H,8-9,12,14,25H2,1-2H3;1H/b10-7+;/t19-;/m1./s1

Standard InChI Key:  OYSIEYIWNQCZPL-COVYWNAQSA-N

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: 419.55

Molecular Weight (Monoisotopic): 419.1667

AlogP: 3.66

#Rotatable Bonds: 4

Polar Surface Area: 76.29

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.96

CX Basic pKa: 7.96

CX LogP: 3.93

CX LogD: 3.27

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.52

Np Likeness Score: -0.79

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