ID: ALA5270361

Max Phase: Preclinical

Molecular Formula: C33H36N4O3

Molecular Weight: 536.68

Representations

Canonical SMILES:  Cn1c(C(=O)CC(=O)Nc2cccc3c2CCCN3Cc2ccc(OC3CCNCC3)cc2)cc2ccccc21

Standard InChI:  InChI=1S/C33H36N4O3/c1-36-29-9-3-2-6-24(29)20-31(36)32(38)21-33(39)35-28-8-4-10-30-27(28)7-5-19-37(30)22-23-11-13-25(14-12-23)40-26-15-17-34-18-16-26/h2-4,6,8-14,20,26,34H,5,7,15-19,21-22H2,1H3,(H,35,39)

Standard InChI Key:  NPUGOBSSVHSLLD-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: 536.68

Molecular Weight (Monoisotopic): 536.2787

AlogP: 5.47

#Rotatable Bonds: 8

Polar Surface Area: 75.60

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.26

CX Basic pKa: 9.82

CX LogP: 4.90

CX LogD: 2.54

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.23

Np Likeness Score: -0.85

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