ID: ALA4217790

Max Phase: Preclinical

Molecular Formula: C41H72N8O9

Molecular Weight: 821.07

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C

Standard InChI:  InChI=1S/C41H72N8O9/c1-12-26(8)34(46-37(54)33-16-14-18-49(33)40(57)29(20-24(4)5)42-27(9)51)38(55)45-31(22-50)35(52)43-30(21-25(6)7)41(58)48-17-13-15-32(48)36(53)44-28(19-23(2)3)39(56)47(10)11/h23-26,28-34,50H,12-22H2,1-11H3,(H,42,51)(H,43,52)(H,44,53)(H,45,55)(H,46,54)/t26-,28-,29-,30-,31-,32-,33-,34-/m0/s1

Standard InChI Key:  SPTCXADWLRFUFK-KQBMMHAASA-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: 821.07

Molecular Weight (Monoisotopic): 820.5422

AlogP: 0.68

#Rotatable Bonds: 21

Polar Surface Area: 226.66

Molecular Species: NEUTRAL

HBA: 9

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.64

CX Basic pKa:

CX LogP: 0.25

CX LogD: 0.25

Aromatic Rings: 0

Heavy Atoms: 58

QED Weighted: 0.10

Np Likeness Score: -0.19

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