ID: ALA2425533

Max Phase: Preclinical

Molecular Formula: C20H18N2O5S

Molecular Weight: 398.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)c1c(-c2ccc(OC)cc2)cc(-c2cccs2)c([N+](=O)[O-])c1N

Standard InChI:  InChI=1S/C20H18N2O5S/c1-3-27-20(23)17-14(12-6-8-13(26-2)9-7-12)11-15(16-5-4-10-28-16)19(18(17)21)22(24)25/h4-11H,3,21H2,1-2H3

Standard InChI Key:  XUMJZIFOZGENCO-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 398.44

Molecular Weight (Monoisotopic): 398.0936

AlogP: 4.76

#Rotatable Bonds: 6

Polar Surface Area: 104.69

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.14

CX Basic pKa:

CX LogP: 5.66

CX LogD: 5.66

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.28

Np Likeness Score: -0.92

References

1. Babu GN, Ayalew HM, Jain S.  (2013)  DABCO-promoted one-pot synthesis of heteroaryl-substituted benzenes and their biological evaluation,  [10.1007/s00044-013-0857-0]

Source

Source(1):

• Scientific Literature