ID: ALA5207278

Max Phase: Preclinical

Molecular Formula: C27H32N8O

Molecular Weight: 484.61

Representations

Canonical SMILES:  N#Cc1ccc(N2CC(CN3CCC(Nc4ncnc5cnc(N6CCOCC6)cc45)CC3)C2)cc1

Standard InChI:  InChI=1S/C27H32N8O/c28-14-20-1-3-23(4-2-20)35-17-21(18-35)16-33-7-5-22(6-8-33)32-27-24-13-26(34-9-11-36-12-10-34)29-15-25(24)30-19-31-27/h1-4,13,15,19,21-22H,5-12,16-18H2,(H,30,31,32)

Standard InChI Key:  MKWVEUFUACIKOR-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: 484.61

Molecular Weight (Monoisotopic): 484.2699

AlogP: 2.75

#Rotatable Bonds: 6

Polar Surface Area: 93.44

Molecular Species: BASE

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.03

CX LogP: 2.43

CX LogD: 0.80

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.57

Np Likeness Score: -1.86

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