ID: ALA4441550

Max Phase: Preclinical

Molecular Formula: C20H20N2O3S

Molecular Weight: 368.46

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(O)c(C(=O)NCCc2ccc(-c3cnc(C)s3)cc2)c1

Standard InChI:  InChI=1S/C20H20N2O3S/c1-13-22-12-19(26-13)15-5-3-14(4-6-15)9-10-21-20(24)17-11-16(25-2)7-8-18(17)23/h3-8,11-12,23H,9-10H2,1-2H3,(H,21,24)

Standard InChI Key:  VUQAAWJAZHRRTE-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 368.46

Molecular Weight (Monoisotopic): 368.1195

AlogP: 3.81

#Rotatable Bonds: 6

Polar Surface Area: 71.45

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.62

CX Basic pKa: 3.45

CX LogP: 3.68

CX LogD: 3.65

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.69

Np Likeness Score: -0.86

References

1. Ling T, Maier J, Das S, Budhraja A, Bassett R, Potts MB, Shelat A, Rankovic Z, Opferman JT, Rivas F..  (2019)  Identification of substituted 5-membered heterocyclic compounds as potential anti-leukemic agents.,  164  [PMID:30611980] [10.1016/j.ejmech.2018.12.059]

Source

Source(1):

• Scientific Literature