ID: ALA5201801

Max Phase: Preclinical

Molecular Formula: C27H32N8

Molecular Weight: 468.61

Representations

Canonical SMILES:  N#Cc1ccc(N2CC(CN3CCC(Nc4ncnc5cnc(NCC6CC6)cc45)CC3)C2)cc1

Standard InChI:  InChI=1S/C27H32N8/c28-12-19-3-5-23(6-4-19)35-16-21(17-35)15-34-9-7-22(8-10-34)33-27-24-11-26(29-13-20-1-2-20)30-14-25(24)31-18-32-27/h3-6,11,14,18,20-22H,1-2,7-10,13,15-17H2,(H,29,30)(H,31,32,33)

Standard InChI Key:  QILGUCYJIMWJDC-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: 468.61

Molecular Weight (Monoisotopic): 468.2750

AlogP: 3.73

#Rotatable Bonds: 8

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: 2.80

CX LogD: 1.16

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.52

Np Likeness Score: -1.52

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