ID: ALA2398524

Max Phase: Preclinical

Molecular Formula: C19H21N5O2S2

Molecular Weight: 415.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1cc(NCc2nccs2)c(O)c(NCc2nccs2)c1)N1CCCC1

Standard InChI:  InChI=1S/C19H21N5O2S2/c25-18-14(22-11-16-20-3-7-27-16)9-13(19(26)24-5-1-2-6-24)10-15(18)23-12-17-21-4-8-28-17/h3-4,7-10,22-23,25H,1-2,5-6,11-12H2

Standard InChI Key:  ZLGROEAQVVFRRK-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: 415.54

Molecular Weight (Monoisotopic): 415.1137

AlogP: 3.77

#Rotatable Bonds: 7

Polar Surface Area: 90.38

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.92

CX Basic pKa: 3.27

CX LogP: 1.23

CX LogD: 1.23

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.51

Np Likeness Score: -1.35

References

1. Di Micco S, Chini MG, Terracciano S, Bruno I, Riccio R, Bifulco G..  (2013)  Structural basis for the design and synthesis of selective HDAC inhibitors.,  21  (13): [PMID:23693069] [10.1016/j.bmc.2013.04.036]

Source

Source(1):

• Scientific Literature