ID: ALA5201049

Max Phase: Preclinical

Molecular Formula: C25H29ClN6O2S

Molecular Weight: 513.07

Representations

Canonical SMILES:  O=S(=O)(c1ccc(N2CC(CN3CCC(Nc4ncnc5ccc(Cl)nc45)CC3)C2)cc1)C1CC1

Standard InChI:  InChI=1S/C25H29ClN6O2S/c26-23-8-7-22-24(30-23)25(28-16-27-22)29-18-9-11-31(12-10-18)13-17-14-32(15-17)19-1-3-20(4-2-19)35(33,34)21-5-6-21/h1-4,7-8,16-18,21H,5-6,9-15H2,(H,27,28,29)

Standard InChI Key:  PAQXRXLELGMMTP-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: 513.07

Molecular Weight (Monoisotopic): 512.1761

AlogP: 3.63

#Rotatable Bonds: 7

Polar Surface Area: 91.32

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.54

CX LogP: 2.91

CX LogD: 2.54

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.48

Np Likeness Score: -1.68

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