ID: ALA4457698

Max Phase: Preclinical

Molecular Formula: C29H30N4O5S

Molecular Weight: 546.65

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)c1cccc2c(S(=O)(=O)N(CC(=O)NCc3ccccc3)Cc3ccc(C(=O)NO)cc3)cccc12

Standard InChI:  InChI=1S/C29H30N4O5S/c1-32(2)26-12-6-11-25-24(26)10-7-13-27(25)39(37,38)33(19-22-14-16-23(17-15-22)29(35)31-36)20-28(34)30-18-21-8-4-3-5-9-21/h3-17,36H,18-20H2,1-2H3,(H,30,34)(H,31,35)

Standard InChI Key:  FEZFVSIXKPZEDK-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: 546.65

Molecular Weight (Monoisotopic): 546.1937

AlogP: 3.53

#Rotatable Bonds: 10

Polar Surface Area: 119.05

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.05

CX Basic pKa: 4.63

CX LogP: 3.32

CX LogD: 3.30

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.21

Np Likeness Score: -1.44

References

1. Raudszus R, Nowotny R, Gertzen CGW, Schöler A, Krizsan A, Gockel I, Kalwa H, Gohlke H, Thieme R, Hansen FK..  (2019)  Fluorescent analogs of peptoid-based HDAC inhibitors: Synthesis, biological activity and cellular uptake kinetics.,  27  (19): [PMID:31420257] [10.1016/j.bmc.2019.07.055]

Source

Source(1):

• Scientific Literature