ID: ALA4217327

Max Phase: Preclinical

Molecular Formula: C26H24N2O6S

Molecular Weight: 492.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(OC)c(COc2cc(NC(=O)c3cccc4ccccc34)ccc2S(N)(=O)=O)c1

Standard InChI:  InChI=1S/C26H24N2O6S/c1-32-20-11-12-23(33-2)18(14-20)16-34-24-15-19(10-13-25(24)35(27,30)31)28-26(29)22-9-5-7-17-6-3-4-8-21(17)22/h3-15H,16H2,1-2H3,(H,28,29)(H2,27,30,31)

Standard InChI Key:  IIJGTRVPVYAGLD-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: 492.55

Molecular Weight (Monoisotopic): 492.1355

AlogP: 4.34

#Rotatable Bonds: 8

Polar Surface Area: 116.95

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.72

CX Basic pKa:

CX LogP: 3.91

CX LogD: 3.91

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: -1.32

References

1. Zhao A, Zheng Q, Orahoske CM, Idippily ND, Ashcraft MM, Quamine A, Su B..  (2018)  Synthesis and biological evaluation of anti-cancer agents that selectively inhibit Her2 over-expressed breast cancer cell growth via down-regulation of Her2 protein.,  28  (4): [PMID:29352646] [10.1016/j.bmcl.2018.01.016]

Source

Source(1):

• Scientific Literature