ID: ALA5175813

Max Phase: Preclinical

Molecular Formula: C28H33N3O2

Molecular Weight: 443.59

Representations

Canonical SMILES:  O=C(NO)c1ccc(CCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1

Standard InChI:  InChI=1S/C28H33N3O2/c32-28(29-33)26-16-14-23(15-17-26)9-7-8-18-30-19-21-31(22-20-30)27(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-6,10-17,27,33H,7-9,18-22H2,(H,29,32)

Standard InChI Key:  VESYDOZDDMFQMJ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 443.59

Molecular Weight (Monoisotopic): 443.2573

AlogP: 4.54

#Rotatable Bonds: 9

Polar Surface Area: 55.81

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.27

CX Basic pKa: 8.35

CX LogP: 4.99

CX LogD: 4.24

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.29

Np Likeness Score: -0.89

References

1. Hashimoto K, Ide S, Arata M, Nakata A, Ito A, Ito TK, Kudo N, Lin B, Nunomura K, Tsuganezawa K, Yoshida M, Nagaoka Y, Sumiyoshi T..  (2022)  Discovery of Benzylpiperazine Derivatives as CNS-Penetrant and Selective Histone Deacetylase 6 Inhibitors.,  13  (7.0): [PMID:35859864] [10.1021/acsmedchemlett.2c00081]

Source

Source(1):

• Scientific Literature