ID: ALA4473896

Max Phase: Preclinical

Molecular Formula: C28H38N2O4

Molecular Weight: 466.62

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCCC(=O)Nc1ccccc1C(=O)Nc1cccc(C(=O)O)c1

Standard InChI:  InChI=1S/C28H38N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-20-26(31)30-25-19-14-13-18-24(25)27(32)29-23-17-15-16-22(21-23)28(33)34/h13-19,21H,2-12,20H2,1H3,(H,29,32)(H,30,31)(H,33,34)

Standard InChI Key:  WMJCCGGGTIULAB-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: 466.62

Molecular Weight (Monoisotopic): 466.2832

AlogP: 7.28

#Rotatable Bonds: 16

Polar Surface Area: 95.50

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.92

CX Basic pKa:

CX LogP: 7.55

CX LogD: 4.35

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.23

Np Likeness Score: -0.84

References

1. Huang M, Huang J, Zheng Y, Sun Q..  (2019)  Histone acetyltransferase inhibitors: An overview in synthesis, structure-activity relationship and molecular mechanism.,  178  [PMID:31195169] [10.1016/j.ejmech.2019.05.078]

Source

Source(1):

• Scientific Literature