ID: ALA4217234

Max Phase: Preclinical

Molecular Formula: C25H22INO7S

Molecular Weight: 607.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2c(I)c(=O)c3c(OC)cc(OC)cc3n2S(=O)(=O)c2ccc(OC)cc2)cc1

Standard InChI:  InChI=1S/C25H22INO7S/c1-31-16-7-5-15(6-8-16)24-23(26)25(28)22-20(13-18(33-3)14-21(22)34-4)27(24)35(29,30)19-11-9-17(32-2)10-12-19/h5-14H,1-4H3

Standard InChI Key:  CVIIPCWVLAOTIR-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: 607.42

Molecular Weight (Monoisotopic): 607.0162

AlogP: 4.54

#Rotatable Bonds: 7

Polar Surface Area: 93.06

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.19

CX LogD: 4.19

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.29

Np Likeness Score: -0.42

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