(R/S)-2-(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)piperazin-1-yl)propanamide

ID: ALA4204241

PubChem CID: 130375989

Max Phase: Preclinical

Molecular Formula: C33H40F3N9OS

Molecular Weight: 667.81

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C33H40F3N9OS/c1-21-23(3-4-29-27(21)15-25(18-37)45(29)14-11-42-9-12-44(13-10-42)22(2)30(38)46)19-43-7-5-24(6-8-43)41-31-28-16-26(17-33(34,35)36)47-32(28)40-20-39-31/h3-4,15-16,20,22,24H,5-14,17,19H2,1-2H3,(H2,38,46)(H,39,40,41)

Standard InChI Key:  RLGHLNGUWWFIOV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4204241

   ---

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: 667.81

Molecular Weight (Monoisotopic): 667.3029

AlogP: 4.50

#Rotatable Bonds: 10

Polar Surface Area: 119.34

Molecular Species: BASE

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.75

CX LogP: 4.11

CX LogD: 2.51

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.25

Np Likeness Score: -1.70

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