1-(2-(4-(3-Cyclopentylpropanoyl)piperazin-1-yl)ethyl)-4-methyl-5-((4-((6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl)amino)-piperidin-1-yl)methyl)-1H-indole-2-carbonitrile

ID: ALA4213678

PubChem CID: 118886397

Max Phase: Preclinical

Molecular Formula: C38H47F3N8OS

Molecular Weight: 720.91

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCN(C(=O)CCC2CCCC2)CC1

Standard InChI:  InChI=1S/C38H47F3N8OS/c1-26-28(24-47-12-10-29(11-13-47)45-36-33-21-31(22-38(39,40)41)51-37(33)44-25-43-36)7-8-34-32(26)20-30(23-42)49(34)19-16-46-14-17-48(18-15-46)35(50)9-6-27-4-2-3-5-27/h7-8,20-21,25,27,29H,2-6,9-19,22,24H2,1H3,(H,43,44,45)

Standard InChI Key:  OKRWRZHPSNRHIC-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4213678

   ---

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: 720.91

Molecular Weight (Monoisotopic): 720.3546

AlogP: 7.12

#Rotatable Bonds: 11

Polar Surface Area: 93.32

Molecular Species: BASE

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.76

CX LogP: 6.40

CX LogD: 4.91

Aromatic Rings: 4

Heavy Atoms: 51

QED Weighted: 0.18

Np Likeness Score: -1.56

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