2-(2-cyano-4-methyl-5-((2-(6-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,7-diazaspiro[3.5]nonan-7-yl)methyl)-1H-indol-1-yl)acetamide

ID: ALA5272633

Chembl Id: CHEMBL5272633

Max Phase: Preclinical

Molecular Formula: C28H29F3N8O

Molecular Weight: 550.59

Names and Identifiers

Canonical SMILES:  Cc1c(CN2CCC3(CC2)CN(c2ncnc4[nH]c(CC(F)(F)F)cc24)C3)ccc2c1cc(C#N)n2CC(N)=O

Standard InChI:  InChI=1S/C28H29F3N8O/c1-17-18(2-3-23-21(17)9-20(11-32)39(23)13-24(33)40)12-37-6-4-27(5-7-37)14-38(15-27)26-22-8-19(10-28(29,30)31)36-25(22)34-16-35-26/h2-3,8-9,16H,4-7,10,12-15H2,1H3,(H2,33,40)(H,34,35,36)

Standard InChI Key:  CQSKOHMINKNMTI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5272633

   ---

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

Calculated Properties

Molecular Weight: 550.59

Molecular Weight (Monoisotopic): 550.2416

AlogP: 3.79

#Rotatable Bonds: 6

Polar Surface Area: 119.86

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.68

CX Basic pKa: 9.30

CX LogP: 3.27

CX LogD: 1.28

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.38

Np Likeness Score: -1.12

References

1. Lei H, Zhang SQ, Fan S, Bai HR, Zhao HY, Mao S, Xin M..  (2021)  Recent Progress of Small Molecule Menin-MLL Interaction Inhibitors as Therapeutic Agents for Acute Leukemia.,  64  (21.0): [PMID:34726905] [10.1021/acs.jmedchem.1c00872]

Source

Source(1):

• Scientific Literature