ID: ALA5269303

Max Phase: Preclinical

Molecular Formula: C16H12ClNO5S

Molecular Weight: 365.79

Representations

Canonical SMILES:  CCOC(=O)c1sc2c(c1NC(=O)CCl)c(=O)oc1ccccc12

Standard InChI:  InChI=1S/C16H12ClNO5S/c1-2-22-16(21)14-12(18-10(19)7-17)11-13(24-14)8-5-3-4-6-9(8)23-15(11)20/h3-6H,2,7H2,1H3,(H,18,19)

Standard InChI Key:  TZRBLSJVFSNVHG-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: 365.79

Molecular Weight (Monoisotopic): 365.0125

AlogP: 3.36

#Rotatable Bonds: 4

Polar Surface Area: 85.61

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.48

CX Basic pKa:

CX LogP: 4.27

CX LogD: 4.27

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.44

Np Likeness Score: -0.89

References

1. Salehian F, Nadri H, Jalili-Baleh L, Youseftabar-Miri L, Abbas Bukhari SN, Foroumadi A, Tüylü Küçükkilinç T, Sharifzadeh M, Khoobi M..  (2021)  A review: Biologically active 3,4-heterocycle-fused coumarins.,  212  [PMID:33276991] [10.1016/j.ejmech.2020.113034]

Source

Source(1):

• Scientific Literature