ID: ALA5271269

Max Phase: Preclinical

Molecular Formula: C19H22ClN3O5S

Molecular Weight: 439.92

Representations

Canonical SMILES:  CN(CNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(Cl)ccc1O

Standard InChI:  InChI=1S/C19H22ClN3O5S/c1-22(17-12-15(20)5-6-18(17)24)13-21-19(25)14-3-2-4-16(11-14)29(26,27)23-7-9-28-10-8-23/h2-6,11-12,24H,7-10,13H2,1H3,(H,21,25)

Standard InChI Key:  INZAUUKXLMYOLF-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: 439.92

Molecular Weight (Monoisotopic): 439.0969

AlogP: 1.89

#Rotatable Bonds: 6

Polar Surface Area: 99.18

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.58

CX Basic pKa:

CX LogP: 2.20

CX LogD: 2.20

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.67

Np Likeness Score: -1.76

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