ID: ALA4212369

Max Phase: Preclinical

Molecular Formula: C23H24N2O7S

Molecular Weight: 472.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)c(OCc3cc(OC)ccc3OC)c2)cc1

Standard InChI:  InChI=1S/C23H24N2O7S/c1-29-18-7-4-15(5-8-18)23(26)25-17-6-11-22(33(24,27)28)21(13-17)32-14-16-12-19(30-2)9-10-20(16)31-3/h4-13H,14H2,1-3H3,(H,25,26)(H2,24,27,28)

Standard InChI Key:  HYGSMGQYCBXBSS-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: 472.52

Molecular Weight (Monoisotopic): 472.1304

AlogP: 3.19

#Rotatable Bonds: 9

Polar Surface Area: 126.18

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.72

CX Basic pKa:

CX LogP: 2.76

CX LogD: 2.76

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.49

Np Likeness Score: -1.27

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