ID: ALA5277316

Max Phase: Preclinical

Molecular Formula: C37H50Cl2N8

Molecular Weight: 677.77

Representations

Canonical SMILES:  Clc1ccc2c(NCCN3CCN(CCCCCCCN4CCN(CCNc5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1

Standard InChI:  InChI=1S/C37H50Cl2N8/c38-30-6-8-32-34(10-12-40-36(32)28-30)42-14-18-46-24-20-44(21-25-46)16-4-2-1-3-5-17-45-22-26-47(27-23-45)19-15-43-35-11-13-41-37-29-31(39)7-9-33(35)37/h6-13,28-29H,1-5,14-27H2,(H,40,42)(H,41,43)

Standard InChI Key:  ANCOXZQAZPFGAR-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: 677.77

Molecular Weight (Monoisotopic): 676.3535

AlogP: 6.80

#Rotatable Bonds: 16

Polar Surface Area: 62.80

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.74

CX LogP: 5.89

CX LogD: 3.35

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.13

Np Likeness Score: -0.75

References

1. Lei H, Zhang SQ, Fan S, Bai HR, Zhao HY, Mao S, Xin M..  (2021)  Recent Progress of Small Molecule Menin-MLL Interaction Inhibitors as Therapeutic Agents for Acute Leukemia.,  64  (21.0): [PMID:34726905] [10.1021/acs.jmedchem.1c00872]

Source

Source(1):

• Scientific Literature