ID: ALA4216450

Max Phase: Preclinical

Molecular Formula: C21H17N3O4S

Molecular Weight: 407.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(OC)c2c(=O)cc(C(=O)Nc3cccc(-c4nccs4)c3)[nH]c2c1

Standard InChI:  InChI=1S/C21H17N3O4S/c1-27-14-9-15-19(18(10-14)28-2)17(25)11-16(24-15)20(26)23-13-5-3-4-12(8-13)21-22-6-7-29-21/h3-11H,1-2H3,(H,23,26)(H,24,25)

Standard InChI Key:  LVFSSZIIFWSOMH-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: 407.45

Molecular Weight (Monoisotopic): 407.0940

AlogP: 3.92

#Rotatable Bonds: 5

Polar Surface Area: 93.31

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.89

CX Basic pKa: 2.59

CX LogP: 3.38

CX LogD: 3.38

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: -1.12

References

1. Ling T, Lang W, Feng X, Das S, Maier J, Jeffries C, Shelat A, Rivas F..  (2018)  Novel vitexin-inspired scaffold against leukemia.,  146  [PMID:29407975] [10.1016/j.ejmech.2018.01.004]

Source

Source(1):

• Scientific Literature