ID: ALA5270254

Max Phase: Preclinical

Molecular Formula: C21H19N3O5S

Molecular Weight: 425.47

Representations

Canonical SMILES:  O=C(NCCc1ccc([N+](=O)[O-])cc1)c1cccc(NS(=O)(=O)c2ccccc2)c1

Standard InChI:  InChI=1S/C21H19N3O5S/c25-21(22-14-13-16-9-11-19(12-10-16)24(26)27)17-5-4-6-18(15-17)23-30(28,29)20-7-2-1-3-8-20/h1-12,15,23H,13-14H2,(H,22,25)

Standard InChI Key:  XYNHFPJGPIGMCE-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 425.47

Molecular Weight (Monoisotopic): 425.1045

AlogP: 3.37

#Rotatable Bonds: 8

Polar Surface Area: 118.41

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.75

CX Basic pKa:

CX LogP: 3.49

CX LogD: 3.35

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.42

Np Likeness Score: -1.69

References

1. Dai XJ, Liu Y, Xue LP, Xiong XP, Zhou Y, Zheng YC, Liu HM..  (2021)  Reversible Lysine Specific Demethylase 1 (LSD1) Inhibitors: A Promising Wrench to Impair LSD1.,  64  (5.0): [PMID:33619958] [10.1021/acs.jmedchem.0c02176]

Source

Source(1):

• Scientific Literature