ID: ALA2417784

Max Phase: Preclinical

Molecular Formula: C19H25N3O3S

Molecular Weight: 375.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1onc(-c2ccccc2)c1C(=O)NCCCCCNC(=O)[C@@H](C)S

Standard InChI:  InChI=1S/C19H25N3O3S/c1-13-16(17(22-25-13)15-9-5-3-6-10-15)19(24)21-12-8-4-7-11-20-18(23)14(2)26/h3,5-6,9-10,14,26H,4,7-8,11-12H2,1-2H3,(H,20,23)(H,21,24)/t14-/m1/s1

Standard InChI Key:  IMIDYBQMXWFUIG-CQSZACIVSA-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: 375.49

Molecular Weight (Monoisotopic): 375.1617

AlogP: 2.98

#Rotatable Bonds: 9

Polar Surface Area: 84.23

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.35

CX Basic pKa:

CX LogP: 2.48

CX LogD: 2.48

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.46

Np Likeness Score: -1.03

References

1. Kalin JH, Bergman JA..  (2013)  Development and therapeutic implications of selective histone deacetylase 6 inhibitors.,  56  (16): [PMID:23627282] [10.1021/jm4001659]

2. Tavares MT, Kozikowski AP, Shen S..  (2021)  Mercaptoacetamide: A promising zinc-binding group for the discovery of selective histone deacetylase 6 inhibitors.,  209  [PMID:33035922] [10.1016/j.ejmech.2020.112887]

Source

Source(1):

• Scientific Literature