ID: ALA4206834

Max Phase: Preclinical

Molecular Formula: C48H66N8O5

Molecular Weight: 835.11

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)N[C@@H](CN)C(=O)N[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1c1nc(-c2ccccc2)cn1CC1CCCCC1

Standard InChI:  InChI=1S/C48H66N8O5/c1-32(2)42(53-45(58)41-25-15-27-56(41)47(60)36-22-10-5-11-23-36)46(59)52-38(29-49)44(57)51-37(28-33-16-12-13-17-33)48(61)55-26-14-24-40(55)43-50-39(35-20-8-4-9-21-35)31-54(43)30-34-18-6-3-7-19-34/h4-5,8-11,20-23,31-34,37-38,40-42H,3,6-7,12-19,24-30,49H2,1-2H3,(H,51,57)(H,52,59)(H,53,58)/t37-,38-,40-,41-,42-/m0/s1

Standard InChI Key:  TYQWCNJKLRSFCK-PKXSCIEESA-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: 835.11

Molecular Weight (Monoisotopic): 834.5156

AlogP: 5.75

#Rotatable Bonds: 16

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: 11.77

CX Basic pKa: 8.09

CX LogP: 5.48

CX LogD: 4.71

Aromatic Rings: 3

Heavy Atoms: 61

QED Weighted: 0.14

Np Likeness Score: -0.58

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]

Source

Source(1):

• Scientific Literature