ID: ALA4874486

Max Phase: Preclinical

Molecular Formula: C17H20N2O4

Molecular Weight: 316.36

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(CCCCCONC(=O)c1cccc2ccccc12)NO

Standard InChI:  InChI=1S/C17H20N2O4/c20-16(18-22)11-2-1-5-12-23-19-17(21)15-10-6-8-13-7-3-4-9-14(13)15/h3-4,6-10,22H,1-2,5,11-12H2,(H,18,20)(H,19,21)

Standard InChI Key:  PNBXRTHKXVSYBU-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 316.36

Molecular Weight (Monoisotopic): 316.1423

AlogP: 2.57

#Rotatable Bonds: 8

Polar Surface Area: 87.66

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.91

CX Basic pKa:

CX LogP: 2.27

CX LogD: 2.26

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.40

Np Likeness Score: -0.58

References

1. Alves Avelar LA, Schrenk C, Sönnichsen M, Hamacher A, Hansen FK, Schliehe-Diecks J, Borkhardt A, Bhatia S, Kassack MU, Kurz T..  (2021)  Synergistic induction of apoptosis in resistant head and neck carcinoma and leukemia by alkoxyamide-based histone deacetylase inhibitors.,  211  [PMID:33360560] [10.1016/j.ejmech.2020.113095]

Source

Source(1):

• Scientific Literature