ID: ALA5205202

Max Phase: Preclinical

Molecular Formula: C25H27N3O2

Molecular Weight: 401.51

Representations

Canonical SMILES:  O=C(NO)c1cccc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1

Standard InChI:  InChI=1S/C25H27N3O2/c29-25(26-30)23-13-7-8-20(18-23)19-27-14-16-28(17-15-27)24(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-13,18,24,30H,14-17,19H2,(H,26,29)

Standard InChI Key:  AXOOZPHQPAOTFP-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: 401.51

Molecular Weight (Monoisotopic): 401.2103

AlogP: 3.71

#Rotatable Bonds: 6

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: 9.07

CX Basic pKa: 7.86

CX LogP: 3.83

CX LogD: 3.50

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.49

Np Likeness Score: -1.21

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