N-(3-((2-cyano-4-methyl-5-((4-((2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)methyl)-1H-indol-1-yl)methyl)bicyclo[1.1.1]pentan-1-yl)formamide

ID: ALA5272148

Chembl Id: CHEMBL5272148

Max Phase: Preclinical

Molecular Formula: C32H35F3N8OS

Molecular Weight: 636.75

Names and Identifiers

Canonical SMILES:  CNc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4CC45CC(NC=O)(C4)C5)c3C)CC2)c2cc(CC(F)(F)F)sc2n1

Standard InChI:  InChI=1S/C32H35F3N8OS/c1-19-20(3-4-26-24(19)9-22(12-36)43(26)17-30-14-31(15-30,16-30)38-18-44)13-42-7-5-21(6-8-42)39-27-25-10-23(11-32(33,34)35)45-28(25)41-29(37-2)40-27/h3-4,9-10,18,21H,5-8,11,13-17H2,1-2H3,(H,38,44)(H2,37,39,40,41)

Standard InChI Key:  MBFYNGBMAACLAT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5272148

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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: 636.75

Molecular Weight (Monoisotopic): 636.2607

AlogP: 5.72

#Rotatable Bonds: 10

Polar Surface Area: 110.90

Molecular Species: BASE

HBA: 9

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.76

CX LogP: 4.49

CX LogD: 3.11

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.19

Np Likeness Score: -1.19

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