ID: ALA5221019

Max Phase: Preclinical

Molecular Formula: C17H16N2O4S

Molecular Weight: 344.39

Representations

Canonical SMILES:  N#Cc1c(NC(=O)c2cc(O)c(O)c(O)c2)sc2c1CCCCC2

Standard InChI:  InChI=1S/C17H16N2O4S/c18-8-11-10-4-2-1-3-5-14(10)24-17(11)19-16(23)9-6-12(20)15(22)13(21)7-9/h6-7,20-22H,1-5H2,(H,19,23)

Standard InChI Key:  HQZRVFQJKQENCX-UHFFFAOYSA-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: 344.39

Molecular Weight (Monoisotopic): 344.0831

AlogP: 3.26

#Rotatable Bonds: 2

Polar Surface Area: 113.58

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.62

CX Basic pKa:

CX LogP: 3.99

CX LogD: 3.78

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.49

Np Likeness Score: -1.42

References

1. Duvauchelle V, Meffre P, Benfodda Z..  (2022)  Recent contribution of medicinally active 2-aminothiophenes: A privileged scaffold for drug discovery.,  238  [PMID:35696863] [10.1016/j.ejmech.2022.114502]

2. Al Zahrani NA, El-Shishtawy RM, Asiri AM..  (2020)  Recent developments of gallic acid derivatives and their hybrids in medicinal chemistry: A review.,  204  [PMID:32731188] [10.1016/j.ejmech.2020.112609]

Source

Source(1):

• Scientific Literature