ID: ALA5282096

Max Phase: Preclinical

Molecular Formula: C29H31N5O4S

Molecular Weight: 545.67

Representations

Canonical SMILES:  Cn1c(C(=O)Nc2cccc3c2CCCN3Cc2ccc(OC3CCNCC3)cc2[N+](=O)[O-])cc2sccc21

Standard InChI:  InChI=1S/C29H31N5O4S/c1-32-25-11-15-39-28(25)17-27(32)29(35)31-23-5-2-6-24-22(23)4-3-14-33(24)18-19-7-8-21(16-26(19)34(36)37)38-20-9-12-30-13-10-20/h2,5-8,11,15-17,20,30H,3-4,9-10,12-14,18H2,1H3,(H,31,35)

Standard InChI Key:  RDTMDINLEUVQEF-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: 545.67

Molecular Weight (Monoisotopic): 545.2097

AlogP: 5.48

#Rotatable Bonds: 7

Polar Surface Area: 101.67

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.82

CX LogP: 4.94

CX LogD: 2.57

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.24

Np Likeness Score: -1.45

References

1. Song Y, Zhang H, Yang X, Shi Y, Yu B..  (2022)  Annual review of lysine-specific demethylase 1 (LSD1/KDM1A) inhibitors in 2021.,  228  [PMID:34915312] [10.1016/j.ejmech.2021.114042]

Source

Source(1):

• Scientific Literature