ID: ALA4580143

Max Phase: Preclinical

Molecular Formula: C28H32N4O4

Molecular Weight: 488.59

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(CNC(=O)CCN(Cc2ccc(C(=O)NO)cc2)C(=O)c2ccc(N(C)C)cc2)cc1

Standard InChI:  InChI=1S/C28H32N4O4/c1-20-4-6-21(7-5-20)18-29-26(33)16-17-32(19-22-8-10-23(11-9-22)27(34)30-36)28(35)24-12-14-25(15-13-24)31(2)3/h4-15,36H,16-19H2,1-3H3,(H,29,33)(H,30,34)

Standard InChI Key:  BINXIESTHIUKMK-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: 488.59

Molecular Weight (Monoisotopic): 488.2424

AlogP: 3.53

#Rotatable Bonds: 10

Polar Surface Area: 101.98

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.05

CX Basic pKa: 3.46

CX LogP: 3.32

CX LogD: 3.31

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.30

Np Likeness Score: -1.42

References

1. Reßing N, Marquardt V, Gertzen CGW, Schöler A, Schramm A, Kurz T, Gohlke H, Aigner A, Remke M, Hansen FK..  (2019)  Design, synthesis and biological evaluation of β-peptoid-capped HDAC inhibitors with anti-neuroblastoma and anti-glioblastoma activity.,  10  (7): [PMID:31391882] [10.1039/C8MD00454D]

Source

Source(1):

• Scientific Literature