ID: ALA4870868

Max Phase: Preclinical

Molecular Formula: C16H19N3O4

Molecular Weight: 317.35

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(CCCCCONC(=O)c1nccc2ccccc12)NO

Standard InChI:  InChI=1S/C16H19N3O4/c20-14(18-22)8-2-1-5-11-23-19-16(21)15-13-7-4-3-6-12(13)9-10-17-15/h3-4,6-7,9-10,22H,1-2,5,8,11H2,(H,18,20)(H,19,21)

Standard InChI Key:  BMUUUIGOTZRXBG-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: 317.35

Molecular Weight (Monoisotopic): 317.1376

AlogP: 1.96

#Rotatable Bonds: 8

Polar Surface Area: 100.55

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.91

CX Basic pKa: 2.06

CX LogP: 1.44

CX LogD: 1.43

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.39

Np Likeness Score: -0.53

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