ID: ALA5201656

Max Phase: Preclinical

Molecular Formula: C27H34N8O

Molecular Weight: 486.62

Representations

Canonical SMILES:  CN(C)CCOc1ccc2ncnc(NC3CCN(CC4CN(c5ccc(C#N)cc5)C4)CC3)c2n1

Standard InChI:  InChI=1S/C27H34N8O/c1-33(2)13-14-36-25-8-7-24-26(32-25)27(30-19-29-24)31-22-9-11-34(12-10-22)16-21-17-35(18-21)23-5-3-20(15-28)4-6-23/h3-8,19,21-22H,9-14,16-18H2,1-2H3,(H,29,30,31)

Standard InChI Key:  BGABNIUBTFNMNB-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: 486.62

Molecular Weight (Monoisotopic): 486.2856

AlogP: 2.85

#Rotatable Bonds: 9

Polar Surface Area: 93.44

Molecular Species: BASE

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.14

CX LogP: 2.79

CX LogD: -0.04

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.49

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