ID: ALA5187149

Max Phase: Preclinical

Molecular Formula: C42H60N8O5

Molecular Weight: 756.99

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)N[C@@H](C)c1nc2cccc(-c3ccccc3)c2[nH]1)C(C)C

Standard InChI:  InChI=1S/C42H60N8O5/c1-25(2)20-21-35(51)50-22-12-19-34(50)41(54)49-36(26(3)4)42(55)47-33(24-43)40(53)46-32(23-28-13-9-10-14-28)39(52)44-27(5)38-45-31-18-11-17-30(37(31)48-38)29-15-7-6-8-16-29/h6-8,11,15-18,25-28,32-34,36H,9-10,12-14,19-24,43H2,1-5H3,(H,44,52)(H,45,48)(H,46,53)(H,47,55)(H,49,54)/t27-,32-,33-,34-,36-/m0/s1

Standard InChI Key:  UPVNFSLCKUJQAW-KICBXSSHSA-N

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

Properties

Molecular Weight: 756.99

Molecular Weight (Monoisotopic): 756.4687

AlogP: 4.48

#Rotatable Bonds: 17

Polar Surface Area: 191.41

Molecular Species: NEUTRAL

HBA: 7

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.97

CX Basic pKa: 8.09

CX LogP: 3.91

CX LogD: 3.14

Aromatic Rings: 3

Heavy Atoms: 55

QED Weighted: 0.12

Np Likeness Score: -0.50

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