(3S,6S,9S,12S)-12-((S)-1-amino-3-hydroxy-1-oxopropan-2-ylcarbamoyl)-3-benzyl-1-(4-bromophenyl)-9-(4-hydroxybenzyl)-N,N,N,6-tetramethyl-1,4,7,10-tetraoxo-2,5,8,11-tetraazahexadecan-16-aminium

ID: ALA3781271

Chembl Id: CHEMBL3781271

PubChem CID: 127034580

Max Phase: Preclinical

Molecular Formula: C40H53BrN7O8+

Molecular Weight: 839.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O

Standard InChI:  InChI=1S/C40H52BrN7O8/c1-25(43-39(55)32(22-26-10-6-5-7-11-26)46-37(53)28-15-17-29(41)18-16-28)36(52)45-33(23-27-13-19-30(50)20-14-27)40(56)44-31(12-8-9-21-48(2,3)4)38(54)47-34(24-49)35(42)51/h5-7,10-11,13-20,25,31-34,49H,8-9,12,21-24H2,1-4H3,(H7-,42,43,44,45,46,47,50,51,52,53,54,55,56)/p+1/t25-,31-,32-,33-,34-/m0/s1

Standard InChI Key:  PBXKOVFJOWCAAC-JGLPLDBMSA-O

Alternative Forms

1. Parent:

   

   ALA3781271

   ---

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: 839.81

Molecular Weight (Monoisotopic): 838.3134

AlogP: 1.05

#Rotatable Bonds: 21

Polar Surface Area: 229.05

Molecular Species: NEUTRAL

HBA: 8

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.50

CX Basic pKa: ┄

CX LogP: -2.61

CX LogD: -2.33

Aromatic Rings: 3

Heavy Atoms: 56

QED Weighted: 0.06

Np Likeness Score: 0.03

References

1. Milosevich N, Gignac MC, McFarlane J, Simhadri C, Horvath S, Daze KD, Croft CS, Dheri A, Quon TT, Douglas SF, Wulff JE, Paci I, Hof F..  (2016)  Selective Inhibition of CBX6: A Methyllysine Reader Protein in the Polycomb Family.,  7  (2): [PMID:26985288] [10.1021/acsmedchemlett.5b00378]

2. Milosevich N, McFarlane J, Gignac MC, Li J, Brown TM, Wilson CR, Devorkin L, Croft CS, Hof R, Paci I, Lum JJ, Hof F..  (2020)  Pan-specific and partially selective dye-labeled peptidic inhibitors of the polycomb paralog proteins.,  28  (1): [PMID:31753799] [10.1016/j.bmc.2019.115176]

Source

Source(1):

• Scientific Literature