ID: ALA4211204

Max Phase: Preclinical

Molecular Formula: C49H75N9O6

Molecular Weight: 886.20

Molecule Type: Small molecule

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]1c1nc(-c2ccccc2)cn1CC1CCCCC1)C(C)C

Standard InChI:  InChI=1S/C49H75N9O6/c1-31(2)26-37(51-33(5)59)48(63)58-25-15-23-42(58)46(61)55-43(32(3)4)47(62)54-39(28-50)45(60)53-38(27-34-16-12-13-17-34)49(64)57-24-14-22-41(57)44-52-40(36-20-10-7-11-21-36)30-56(44)29-35-18-8-6-9-19-35/h7,10-11,20-21,30-32,34-35,37-39,41-43H,6,8-9,12-19,22-29,50H2,1-5H3,(H,51,59)(H,53,60)(H,54,62)(H,55,61)/t37-,38-,39-,41-,42-,43-/m0/s1

Standard InChI Key:  FNDMXKNPADTRQS-ABMZEFHLSA-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: 886.20

Molecular Weight (Monoisotopic): 885.5840

AlogP: 4.99

#Rotatable Bonds: 19

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: 11.82

CX Basic pKa: 8.09

CX LogP: 4.34

CX LogD: 3.57

Aromatic Rings: 2

Heavy Atoms: 64

QED Weighted: 0.13

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