(4S,7S,10S,13S)-13-((S)-1-amino-3-hydroxy-1-oxopropan-2-ylcarbamoyl)-4-benzyl-10-isobutyl-N,N,N,7-tetramethyl-2,5,8,11-tetraoxo-3,6,9,12-tetraazaheptadecan-17-aminium

ID: ALA3234136

Chembl Id: CHEMBL3234136

PubChem CID: 90655573

Max Phase: Preclinical

Molecular Formula: C32H54N7O7+

Molecular Weight: 648.83

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O

Standard InChI:  InChI=1S/C32H53N7O7/c1-20(2)17-25(32(46)36-24(15-11-12-16-39(5,6)7)30(44)38-27(19-40)28(33)42)37-29(43)21(3)34-31(45)26(35-22(4)41)18-23-13-9-8-10-14-23/h8-10,13-14,20-21,24-27,40H,11-12,15-19H2,1-7H3,(H6-,33,34,35,36,37,38,41,42,43,44,45,46)/p+1/t21-,24-,25-,26-,27-/m0/s1

Standard InChI Key:  PWTPHMJTGGEKCZ-SJSXQSQASA-O

Alternative Forms

1. Parent:

   

   ALA3234136

   Ac-Phe-Ala-Leu-Lys(Me3)-Ser-NH2

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 648.83

Molecular Weight (Monoisotopic): 648.4079

AlogP: -0.91

#Rotatable Bonds: 20

Polar Surface Area: 208.82

Molecular Species: NEUTRAL

HBA: 7

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.68

CX Basic pKa: ┄

CX LogP: -5.33

CX LogD: -5.32

Aromatic Rings: 1

Heavy Atoms: 46

QED Weighted: 0.07

Np Likeness Score: 0.18

References

1. Simhadri C, Daze KD, Douglas SF, Quon TT, Dev A, Gignac MC, Peng F, Heller M, Boulanger MJ, Wulff JE, Hof F..  (2014)  Chromodomain antagonists that target the polycomb-group methyllysine reader protein chromobox homolog 7 (CBX7).,  57  (7): [PMID:24625057] [10.1021/jm401487x]

2. 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