ID: ALA5200144

Max Phase: Preclinical

Molecular Formula: C26H30N8

Molecular Weight: 454.58

Representations

Canonical SMILES:  N#Cc1ccc(N2CC(CN3CCC(Nc4ncnc5cnc(NC6CC6)cc45)CC3)C2)cc1

Standard InChI:  InChI=1S/C26H30N8/c27-12-18-1-5-22(6-2-18)34-15-19(16-34)14-33-9-7-21(8-10-33)32-26-23-11-25(31-20-3-4-20)28-13-24(23)29-17-30-26/h1-2,5-6,11,13,17,19-21H,3-4,7-10,14-16H2,(H,28,31)(H,29,30,32)

Standard InChI Key:  BXOWICWSJYHSBF-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: 454.58

Molecular Weight (Monoisotopic): 454.2593

AlogP: 3.48

#Rotatable Bonds: 7

Polar Surface Area: 93.00

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.03

CX LogP: 2.48

CX LogD: 0.84

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.56

Np Likeness Score: -1.59

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