(S)-1-(Acetyl-L-leucyl)-N-((S)-1-(((S)-3-amino-1-(((S)-3-cyclopentyl-1-(((1S,2S)-2-methyl-1-(7-phenyl-1H-benzo[d]imidazol-2-yl)butyl)amino)-1-oxopropan-2-yl)amino)-1-oxopropan-2-yl)amino)-3-methyl-1-oxobutan-2-yl)pyrrolidine-2-carboxamide

ID: ALA5208460

PubChem CID: 168296860

Max Phase: Preclinical

Molecular Formula: C47H69N9O6

Molecular Weight: 856.13

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCC1)NC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)c1nc2cccc(-c3ccccc3)c2[nH]1

Standard InChI:  InChI=1S/C47H69N9O6/c1-8-29(6)40(42-50-34-21-14-20-33(41(34)53-42)32-18-10-9-11-19-32)55-43(58)35(25-31-16-12-13-17-31)51-44(59)37(26-48)52-46(61)39(28(4)5)54-45(60)38-22-15-23-56(38)47(62)36(24-27(2)3)49-30(7)57/h9-11,14,18-21,27-29,31,35-40H,8,12-13,15-17,22-26,48H2,1-7H3,(H,49,57)(H,50,53)(H,51,59)(H,52,61)(H,54,60)(H,55,58)/t29-,35-,36-,37-,38-,39-,40-/m0/s1

Standard InChI Key:  TWWVKWRWOIOXBR-VWQOAKDWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5208460

   ---

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: 856.13

Molecular Weight (Monoisotopic): 855.5371

AlogP: 4.62

#Rotatable Bonds: 20

Polar Surface Area: 220.51

Molecular Species: NEUTRAL

HBA: 8

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.95

CX Basic pKa: 8.09

CX LogP: 4.08

CX LogD: 3.31

Aromatic Rings: 3

Heavy Atoms: 62

QED Weighted: 0.08

Np Likeness Score: -0.30

References

1. Yuan Y, Du L, Tan R, Yu Y, Jiang J, Yao A, Luo J, Tang R, Xiao Y, Sun H..  (2022)  Design, Synthesis, and Biological Evaluations of DOT1L Peptide Mimetics Targeting the Protein-Protein Interactions between DOT1L and MLL-AF9/MLL-ENL.,  65  (11.0): [PMID:35612819] [10.1021/acs.jmedchem.2c00083]

Source

Source(1):

• Scientific Literature