4-(2-(2-Cyano-4-methyl-5-((4-((6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)methyl)-1H-indol-1-yl)ethyl)-piperazine-1-sulfonamide

ID: ALA4205576

PubChem CID: 117636601

Max Phase: Preclinical

Molecular Formula: C30H36F3N9O2S2

Molecular Weight: 675.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCN(S(N)(=O)=O)CC1

Standard InChI:  InChI=1S/C30H36F3N9O2S2/c1-20-21(2-3-27-25(20)14-23(17-34)42(27)13-10-39-8-11-41(12-9-39)46(35,43)44)18-40-6-4-22(5-7-40)38-28-26-15-24(16-30(31,32)33)45-29(26)37-19-36-28/h2-3,14-15,19,22H,4-13,16,18H2,1H3,(H2,35,43,44)(H,36,37,38)

Standard InChI Key:  GTWQEKIRVHCBSB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4205576

   CID 117636601

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 675.81

Molecular Weight (Monoisotopic): 675.2385

AlogP: 3.83

#Rotatable Bonds: 9

Polar Surface Area: 136.41

Molecular Species: BASE

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.42

CX Basic pKa: 8.75

CX LogP: 3.14

CX LogD: 1.73

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.27

Np Likeness Score: -1.76

References

1. Borkin D, Klossowski S, Pollock J, Miao H, Linhares BM, Kempinska K, Jin Z, Purohit T, Wen B, He M, Sun D, Cierpicki T, Grembecka J..  (2018)  Complexity of Blocking Bivalent Protein-Protein Interactions: Development of a Highly Potent Inhibitor of the Menin-Mixed-Lineage Leukemia Interaction.,  61  (11): [PMID:29738674] [10.1021/acs.jmedchem.8b00071]

Source

Source(1):

• Scientific Literature