ID: ALA5203898

Max Phase: Preclinical

Molecular Formula: C46H65N9O6

Molecular Weight: 840.08

Representations

Canonical SMILES:  CC(=O)N[C@@H](CC(C)C)C(=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]1c1nc2cccc(-c3ccccc3)c2[nH]1)C(C)C

Standard InChI:  InChI=1S/C46H65N9O6/c1-27(2)24-34(48-29(5)56)45(60)55-23-13-21-38(55)43(58)53-39(28(3)4)44(59)51-36(26-47)42(57)50-35(25-30-14-9-10-15-30)46(61)54-22-12-20-37(54)41-49-33-19-11-18-32(40(33)52-41)31-16-7-6-8-17-31/h6-8,11,16-19,27-28,30,34-39H,9-10,12-15,20-26,47H2,1-5H3,(H,48,56)(H,49,52)(H,50,57)(H,51,59)(H,53,58)/t34-,35-,36-,37-,38-,39-/m0/s1

Standard InChI Key:  VUUFVYAQEDDXIV-BGBFCPIGSA-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: 840.08

Molecular Weight (Monoisotopic): 839.5058

AlogP: 4.08

#Rotatable Bonds: 17

Polar Surface Area: 211.72

Molecular Species: NEUTRAL

HBA: 8

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.96

CX Basic pKa: 8.09

CX LogP: 3.02

CX LogD: 2.25

Aromatic Rings: 3

Heavy Atoms: 61

QED Weighted: 0.12

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