ID: ALA5206167

Max Phase: Preclinical

Molecular Formula: C33H46N10

Molecular Weight: 582.80

Representations

Canonical SMILES:  CN(C)CCN(C)C1CCN(c2cc3c(NC4CCN(CC5CN(c6ccc(C#N)cc6)C5)CC4)ncnc3cn2)CC1

Standard InChI:  InChI=1S/C33H46N10/c1-39(2)16-17-40(3)28-10-14-42(15-11-28)32-18-30-31(20-35-32)36-24-37-33(30)38-27-8-12-41(13-9-27)21-26-22-43(23-26)29-6-4-25(19-34)5-7-29/h4-7,18,20,24,26-28H,8-17,21-23H2,1-3H3,(H,36,37,38)

Standard InChI Key:  GOJNJTYVCAMOML-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: 582.80

Molecular Weight (Monoisotopic): 582.3907

AlogP: 3.37

#Rotatable Bonds: 10

Polar Surface Area: 90.69

Molecular Species: BASE

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.49

CX LogP: 2.70

CX LogD: -0.94

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.38

Np Likeness Score: -1.80

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