ID: ALA4211714

Max Phase: Preclinical

Molecular Formula: C47H72N8O5

Molecular Weight: 829.14

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)N[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1c1nc(-c2ccccc2)cn1CC1CCCCC1)C(C)C

Standard InChI:  InChI=1S/C47H72N8O5/c1-31(2)23-24-41(56)54-25-14-22-40(54)45(58)52-42(32(3)4)46(59)51-37(28-48)44(57)50-36(27-33-15-11-12-16-33)47(60)55-26-13-21-39(55)43-49-38(35-19-9-6-10-20-35)30-53(43)29-34-17-7-5-8-18-34/h6,9-10,19-20,30-34,36-37,39-40,42H,5,7-8,11-18,21-29,48H2,1-4H3,(H,50,57)(H,51,59)(H,52,58)/t36-,37-,39-,40-,42-/m0/s1

Standard InChI Key:  VDSRTRLFYMNHAU-XTJUCFOSSA-N

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

Properties

Molecular Weight: 829.14

Molecular Weight (Monoisotopic): 828.5626

AlogP: 5.87

#Rotatable Bonds: 18

Polar Surface Area: 171.76

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.89

CX Basic pKa: 8.09

CX LogP: 5.50

CX LogD: 4.73

Aromatic Rings: 2

Heavy Atoms: 60

QED Weighted: 0.15

Np Likeness Score: -0.49

References

1. Du L, Grigsby SM, Yao A, Chang Y, Johnson G, Sun H, Nikolovska-Coleska Z..  (2018)  Peptidomimetics for Targeting Protein-Protein Interactions between DOT1L and MLL Oncofusion Proteins AF9 and ENL.,  9  (9): [PMID:30258537] [10.1021/acsmedchemlett.8b00175]

2. 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