ID: ALA5268777

Max Phase: Preclinical

Molecular Formula: C23H22ClNO4

Molecular Weight: 376.43

Representations

Canonical SMILES:  COc1ccc2cc3[n+](cc2c1OC)CCc1cc(C(C)=O)c(C(C)=O)cc1-3.[Cl-]

Standard InChI:  InChI=1S/C23H22NO4.ClH/c1-13(25)17-9-16-7-8-24-12-20-15(5-6-22(27-3)23(20)28-4)10-21(24)19(16)11-18(17)14(2)26;/h5-6,9-12H,7-8H2,1-4H3;1H/q+1;/p-1

Standard InChI Key:  CBUKXKYEZPLORH-UHFFFAOYSA-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: 376.43

Molecular Weight (Monoisotopic): 376.1543

AlogP: 3.77

#Rotatable Bonds: 4

Polar Surface Area: 56.48

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: -1.79

CX LogD: -1.79

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.51

Np Likeness Score: 0.94

References

1. Sapra R, Rajora AK, Kumar P, Maurya GP, Pant N, Haridas V..  (2021)  Chemical Biology of Sortase A Inhibition: A Gateway to Anti-infective Therapeutic Agents.,  64  (18.0): [PMID:34516107] [10.1021/acs.jmedchem.1c00386]

Source

Source(1):

• Scientific Literature