ID: ALA2398525

Max Phase: Preclinical

Molecular Formula: C25H25N3O2S2

Molecular Weight: 463.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Cc1cc(NCc2cccs2)c(O)c(NCc2cccs2)c1)NCc1ccccc1

Standard InChI:  InChI=1S/C25H25N3O2S2/c29-24(28-15-18-6-2-1-3-7-18)14-19-12-22(26-16-20-8-4-10-31-20)25(30)23(13-19)27-17-21-9-5-11-32-21/h1-13,26-27,30H,14-17H2,(H,28,29)

Standard InChI Key:  SMAYBNMNUPDRFN-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: 463.63

Molecular Weight (Monoisotopic): 463.1388

AlogP: 5.60

#Rotatable Bonds: 10

Polar Surface Area: 73.39

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.98

CX Basic pKa: 4.49

CX LogP: 4.67

CX LogD: 4.67

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.23

Np Likeness Score: -1.11

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