ID: ALA4216933

Max Phase: Preclinical

Molecular Formula: C44H67N9O6

Molecular Weight: 818.08

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1cc(-c2ccccc2)nc1[C@@H]1CCCN1C(=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

Standard InChI:  InChI=1S/C44H67N9O6/c1-7-51-26-35(31-17-9-8-10-18-31)47-39(51)36-19-13-21-52(36)44(59)33(24-30-15-11-12-16-30)48-40(55)34(25-45)49-42(57)38(28(4)5)50-41(56)37-20-14-22-53(37)43(58)32(23-27(2)3)46-29(6)54/h8-10,17-18,26-28,30,32-34,36-38H,7,11-16,19-25,45H2,1-6H3,(H,46,54)(H,48,55)(H,49,57)(H,50,56)/t32-,33-,34-,36-,37-,38-/m0/s1

Standard InChI Key:  WPGWVGAREBBLSP-ABSZIYDWSA-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: 818.08

Molecular Weight (Monoisotopic): 817.5214

AlogP: 3.42

#Rotatable Bonds: 18

Polar Surface Area: 200.86

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 15

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.83

CX Basic pKa: 8.09

CX LogP: 2.58

CX LogD: 1.82

Aromatic Rings: 2

Heavy Atoms: 59

QED Weighted: 0.15

Np Likeness Score: -0.38

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