ID: ALA5207604

Max Phase: Preclinical

Molecular Formula: C28H34N8

Molecular Weight: 482.64

Representations

Canonical SMILES:  N#Cc1ccc(N2CC(CN3CCC(Nc4ncnc5cnc(N6CCCCC6)cc45)CC3)C2)cc1

Standard InChI:  InChI=1S/C28H34N8/c29-15-21-4-6-24(7-5-21)36-18-22(19-36)17-34-12-8-23(9-13-34)33-28-25-14-27(35-10-2-1-3-11-35)30-16-26(25)31-20-32-28/h4-7,14,16,20,22-23H,1-3,8-13,17-19H2,(H,31,32,33)

Standard InChI Key:  ORDFLTLXLXTYCX-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: 482.64

Molecular Weight (Monoisotopic): 482.2906

AlogP: 3.90

#Rotatable Bonds: 6

Polar Surface Area: 84.21

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.03

CX LogP: 3.50

CX LogD: 1.86

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.57

Np Likeness Score: -1.73

References

1. Lei H, Zhang SQ, Bai H, Zhao HY, Sun J, Chuai H, Xin M..  (2022)  Discovery of Novel, Potent, and Selective Small-Molecule Menin-Mixed Lineage Leukemia Interaction Inhibitors through Attempting Introduction of Hydrophilic Groups.,  65  (19.0): [PMID:36173787] [10.1021/acs.jmedchem.2c01313]

Source

Source(1):

• Scientific Literature