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

ID: ALA3234156

Chembl Id: CHEMBL3234156

PubChem CID: 90655635

Max Phase: Preclinical

Molecular Formula: C32H53N6O8+

Molecular Weight: 649.81

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(=O)O

Standard InChI:  InChI=1S/C32H52N6O8/c1-20(2)17-25(31(44)35-24(15-11-12-16-38(5,6)7)29(42)37-27(19-39)32(45)46)36-28(41)21(3)33-30(43)26(34-22(4)40)18-23-13-9-8-10-14-23/h8-10,13-14,20-21,24-27,39H,11-12,15-19H2,1-7H3,(H5-,33,34,35,36,37,40,41,42,43,44,45,46)/p+1/t21-,24-,25-,26-,27-/m0/s1

Standard InChI Key:  LZHZMSPFJYFPPE-SJSXQSQASA-O

Alternative Forms

1. Parent:

   

   ALA3234156

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

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: 649.81

Molecular Weight (Monoisotopic): 649.3919

AlogP: -0.31

#Rotatable Bonds: 20

Polar Surface Area: 203.03

Molecular Species: ACID

HBA: 7

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.41

CX Basic pKa: ┄

CX LogP: -4.52

CX LogD: -3.75

Aromatic Rings: 1

Heavy Atoms: 46

QED Weighted: 0.07

Np Likeness Score: 0.26

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]

Source

Source(1):

• Scientific Literature