ID: ALA5194316

Max Phase: Preclinical

Molecular Formula: C27H28ClN7O2S

Molecular Weight: 550.09

Representations

Canonical SMILES:  O=S(=O)(c1ccncc1)c1ccc(N2CC(CN3CCC(Nc4ncnc5cnc(Cl)cc45)CC3)C2)cc1

Standard InChI:  InChI=1S/C27H28ClN7O2S/c28-26-13-24-25(14-30-26)31-18-32-27(24)33-20-7-11-34(12-8-20)15-19-16-35(17-19)21-1-3-22(4-2-21)38(36,37)23-5-9-29-10-6-23/h1-6,9-10,13-14,18-20H,7-8,11-12,15-17H2,(H,31,32,33)

Standard InChI Key:  TZJJYSBXBIRZAH-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: 550.09

Molecular Weight (Monoisotopic): 549.1714

AlogP: 3.92

#Rotatable Bonds: 7

Polar Surface Area: 104.21

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.58

CX LogP: 2.65

CX LogD: 2.25

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.34

Np Likeness Score: -1.52

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