N-((8S,11S,14S,17S)-8-((2S,3S)-1-amino-3-hydroxy-1-oxobutan-2-ylcarbamoyl)-11-benzyl-3-ethyl-2,14-dimethyl-10,13,16-trioxo-18-phenyl-3,9,12,15-tetraazaoctadecan-17-yl)cyclohexanecarboxamide

ID: ALA4168117

Chembl Id: CHEMBL4168117

PubChem CID: 145954108

Max Phase: Preclinical

Molecular Formula: C43H65N7O7

Molecular Weight: 792.03

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCCC1)C(=O)N[C@H](C(N)=O)[C@H](C)O)C(C)C

Standard InChI:  InChI=1S/C43H65N7O7/c1-6-50(28(2)3)25-17-16-24-34(41(55)49-37(30(5)51)38(44)52)46-43(57)36(27-32-20-12-8-13-21-32)47-39(53)29(4)45-42(56)35(26-31-18-10-7-11-19-31)48-40(54)33-22-14-9-15-23-33/h7-8,10-13,18-21,28-30,33-37,51H,6,9,14-17,22-27H2,1-5H3,(H2,44,52)(H,45,56)(H,46,57)(H,47,53)(H,48,54)(H,49,55)/t29-,30-,34-,35-,36-,37-/m0/s1

Standard InChI Key:  XUMQYABMCBCBQF-RWCCSHLZSA-N

Alternative Forms

1. Parent:

   

   ALA4168117

   ---

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

Calculated Properties

Molecular Weight: 792.03

Molecular Weight (Monoisotopic): 791.4945

AlogP: 2.26

#Rotatable Bonds: 23

Polar Surface Area: 212.06

Molecular Species: BASE

HBA: 8

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.77

CX Basic pKa: 10.58

CX LogP: 2.68

CX LogD: -0.13

Aromatic Rings: 2

Heavy Atoms: 57

QED Weighted: 0.08

Np Likeness Score: -0.37

References

1. Teske KA, Hadden MK..  (2017)  Methyllysine binding domains: Structural insight and small molecule probe development.,  136  [PMID:28478342] [10.1016/j.ejmech.2017.04.047]

Source

Source(1):

• Scientific Literature