ID: ALA4437165

Max Phase: Preclinical

Molecular Formula: C27H34N4O5S

Molecular Weight: 526.66

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C27H34N4O5S/c1-30(2)24-15-9-14-23-22(24)13-10-16-25(23)37(35,36)31(18-8-4-7-17-26(32)29-34)20-27(33)28-19-21-11-5-3-6-12-21/h3,5-6,9-16,34H,4,7-8,17-20H2,1-2H3,(H,28,33)(H,29,32)

Standard InChI Key:  MZVLQECJCSSXJD-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: 526.66

Molecular Weight (Monoisotopic): 526.2250

AlogP: 3.28

#Rotatable Bonds: 13

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: 8.91

CX Basic pKa: 4.63

CX LogP: 2.83

CX LogD: 2.81

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.18

Np Likeness Score: -1.20

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