ID: ALA4761013

Max Phase: Preclinical

Molecular Formula: C21H16N2O5S

Molecular Weight: 408.44

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(NO)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1-c1ccccc1

Standard InChI:  InChI=1S/C21H16N2O5S/c24-20(22-26)16-11-10-14(12-18(16)15-6-2-1-3-7-15)13-23-21(25)17-8-4-5-9-19(17)29(23,27)28/h1-12,26H,13H2,(H,22,24)

Standard InChI Key:  XYLVZKXNIYAIQC-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: 408.44

Molecular Weight (Monoisotopic): 408.0780

AlogP: 2.82

#Rotatable Bonds: 4

Polar Surface Area: 103.78

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.94

CX Basic pKa:

CX LogP: 2.89

CX LogD: 2.88

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: -1.11

References

1. Mak JYW,Wu KC,Gupta PK,Barbero S,McLaughlin MG,Lucke AJ,Tng J,Lim J,Loh Z,Sweet MJ,Reid RC,Liu L,Fairlie DP.  (2021)  HDAC7 Inhibition by Phenacetyl and Phenylbenzoyl Hydroxamates.,  64  (4.0): [PMID:33570940] [10.1021/acs.jmedchem.0c01967]

Source

Source(1):

• Scientific Literature