ID: ALA5194989

Max Phase: Preclinical

Molecular Formula: C23H24ClN7

Molecular Weight: 433.95

Representations

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

Standard InChI:  InChI=1S/C23H24ClN7/c24-22-9-20-21(11-26-22)27-15-28-23(20)29-18-5-7-30(8-6-18)12-17-13-31(14-17)19-3-1-16(10-25)2-4-19/h1-4,9,11,15,17-18H,5-8,12-14H2,(H,27,28,29)

Standard InChI Key:  FYWJIRVMHLYGAD-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: 433.95

Molecular Weight (Monoisotopic): 433.1782

AlogP: 3.56

#Rotatable Bonds: 5

Polar Surface Area: 80.97

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.03

CX LogP: 2.77

CX LogD: 1.14

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.62

Np Likeness Score: -1.75

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