ID: ALA5287501

Max Phase: Preclinical

Molecular Formula: C24H28N4O2

Molecular Weight: 404.51

Representations

Canonical SMILES:  CC(C)(CNC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)N1CCOCC1

Standard InChI:  InChI=1S/C24H28N4O2/c1-24(2,27-13-15-30-16-14-27)18-25-23(29)21-17-28(20-11-7-4-8-12-20)26-22(21)19-9-5-3-6-10-19/h3-12,17H,13-16,18H2,1-2H3,(H,25,29)

Standard InChI Key:  WBWADLLKNGUCBS-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: 404.51

Molecular Weight (Monoisotopic): 404.2212

AlogP: 3.38

#Rotatable Bonds: 6

Polar Surface Area: 59.39

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.79

CX Basic pKa: 6.63

CX LogP: 3.66

CX LogD: 3.60

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.68

Np Likeness Score: -1.98

References

1. Yang GJ, Wu J, Miao L, Zhu MH, Zhou QJ, Lu XJ, Lu JF, Leung CH, Ma DL, Chen J..  (2021)  Pharmacological inhibition of KDM5A for cancer treatment.,  226  [PMID:34555614] [10.1016/j.ejmech.2021.113855]

Source

Source(1):

• Scientific Literature