ID: ALA4543077

Max Phase: Preclinical

Molecular Formula: C35H35N5O4S

Molecular Weight: 621.76

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)c1cccc2c(S(=O)(=O)N(CC(=O)NCc3ccccc3)Cc3ccc(C(=O)Nc4ccccc4N)cc3)cccc12

Standard InChI:  InChI=1S/C35H35N5O4S/c1-39(2)32-16-8-13-29-28(32)12-9-17-33(29)45(43,44)40(24-34(41)37-22-25-10-4-3-5-11-25)23-26-18-20-27(21-19-26)35(42)38-31-15-7-6-14-30(31)36/h3-21H,22-24,36H2,1-2H3,(H,37,41)(H,38,42)

Standard InChI Key:  MLVOHXSGOFUEGR-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: 621.76

Molecular Weight (Monoisotopic): 621.2410

AlogP: 5.25

#Rotatable Bonds: 11

Polar Surface Area: 124.84

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 4.64

CX LogP: 4.73

CX LogD: 4.73

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.17

Np Likeness Score: -1.47

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