ID: ALA5198558

Max Phase: Preclinical

Molecular Formula: C28H35N9

Molecular Weight: 497.65

Representations

Canonical SMILES:  CN1CCN(c2cc3c(NC4CCN(CC5CN(c6ccc(C#N)cc6)C5)CC4)ncnc3cn2)CC1

Standard InChI:  InChI=1S/C28H35N9/c1-34-10-12-36(13-11-34)27-14-25-26(16-30-27)31-20-32-28(25)33-23-6-8-35(9-7-23)17-22-18-37(19-22)24-4-2-21(15-29)3-5-24/h2-5,14,16,20,22-23H,6-13,17-19H2,1H3,(H,31,32,33)

Standard InChI Key:  IMNJROKKFNYZBD-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: 497.65

Molecular Weight (Monoisotopic): 497.3015

AlogP: 2.66

#Rotatable Bonds: 6

Polar Surface Area: 87.45

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: 9.04

CX LogP: 2.50

CX LogD: 0.48

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.55

Np Likeness Score: -1.76

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