ID: ALA5286554

Max Phase: Preclinical

Molecular Formula: C22H19N5O7S2

Molecular Weight: 529.56

Representations

Canonical SMILES:  CCOC(=O)c1sc2c(c1NC(=O)CNc1ccc(S(=O)(=O)NN=N)cc1)c(=O)oc1ccccc12

Standard InChI:  InChI=1S/C22H19N5O7S2/c1-2-33-22(30)20-18(17-19(35-20)14-5-3-4-6-15(14)34-21(17)29)25-16(28)11-24-12-7-9-13(10-8-12)36(31,32)27-26-23/h3-10,24H,2,11H2,1H3,(H2,23,27)(H,25,28)

Standard InChI Key:  KSTCZIFYLCCSQT-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: 529.56

Molecular Weight (Monoisotopic): 529.0726

AlogP: 3.46

#Rotatable Bonds: 9

Polar Surface Area: 180.02

Molecular Species: NEUTRAL

HBA: 11

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.18

CX Basic pKa: 0.47

CX LogP: 4.11

CX LogD: 4.11

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.11

Np Likeness Score: -1.20

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