ID: ALA5204727

Max Phase: Preclinical

Molecular Formula: C28H34N8

Molecular Weight: 482.64

Representations

Canonical SMILES:  N#Cc1ccc(N2CC(CN3CCC(Nc4ncnc5cnc(NC6CCCC6)cc45)CC3)C2)cc1

Standard InChI:  InChI=1S/C28H34N8/c29-14-20-5-7-24(8-6-20)36-17-21(18-36)16-35-11-9-23(10-12-35)34-28-25-13-27(33-22-3-1-2-4-22)30-15-26(25)31-19-32-28/h5-8,13,15,19,21-23H,1-4,9-12,16-18H2,(H,30,33)(H,31,32,34)

Standard InChI Key:  AKMXHRWRBGESKY-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: 4.26

#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: 3.37

CX LogD: 1.73

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.52

Np Likeness Score: -1.48

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