ID: ALA5200814

Max Phase: Preclinical

Molecular Formula: C29H39N9

Molecular Weight: 513.69

Representations

Canonical SMILES:  CCN(CC)CCNc1ccc2ncnc(NC3CCN(CC4CN(c5ccc(C#N)cc5)C4)CC3)c2n1

Standard InChI:  InChI=1S/C29H39N9/c1-3-36(4-2)16-13-31-27-10-9-26-28(35-27)29(33-21-32-26)34-24-11-14-37(15-12-24)18-23-19-38(20-23)25-7-5-22(17-30)6-8-25/h5-10,21,23-24H,3-4,11-16,18-20H2,1-2H3,(H,31,35)(H,32,33,34)

Standard InChI Key:  UDQQSVJQUIZVFV-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: 513.69

Molecular Weight (Monoisotopic): 513.3328

AlogP: 3.66

#Rotatable Bonds: 11

Polar Surface Area: 96.24

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.49

CX LogP: 3.13

CX LogD: -0.38

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.40

Np Likeness Score: -1.82

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