4-tert-butyl-N-((8S,11S,14S,17S)-3-ethyl-8-(2-hydroxyethylcarbamoyl)-11-isobutyl-14-methyl-10,13,16-trioxo-18-phenyl-3,9,12,15-tetraazaoctadecan-17-yl)benzamide

ID: ALA3969494

Chembl Id: CHEMBL3969494

PubChem CID: 134154055

Max Phase: Preclinical

Molecular Formula: C41H64N6O6

Molecular Weight: 737.00

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCCO

Standard InChI:  InChI=1S/C41H64N6O6/c1-9-47(10-2)24-15-14-18-33(38(51)42-23-25-48)44-40(53)34(26-28(3)4)45-36(49)29(5)43-39(52)35(27-30-16-12-11-13-17-30)46-37(50)31-19-21-32(22-20-31)41(6,7)8/h11-13,16-17,19-22,28-29,33-35,48H,9-10,14-15,18,23-27H2,1-8H3,(H,42,51)(H,43,52)(H,44,53)(H,45,49)(H,46,50)/t29-,33-,34-,35-/m0/s1

Standard InChI Key:  AEXWIZIRHCUOMT-HNJBERQJSA-N

Alternative Forms

1. Parent:

   

   ALA3969494

   ---

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: 737.00

Molecular Weight (Monoisotopic): 736.4887

AlogP: 3.47

#Rotatable Bonds: 22

Polar Surface Area: 168.97

Molecular Species: BASE

HBA: 7

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.97

CX Basic pKa: 16.10

CX LogP: 3.94

CX LogD: 1.24

Aromatic Rings: 2

Heavy Atoms: 53

QED Weighted: 0.10

Np Likeness Score: -0.49

References

1. Stuckey JI, Simpson C, Norris-Drouin JL, Cholensky SH, Lee J, Pasca R, Cheng N, Dickson BM, Pearce KH, Frye SV, James LI..  (2016)  Structure-Activity Relationships and Kinetic Studies of Peptidic Antagonists of CBX Chromodomains.,  59  (19): [PMID:27571219] [10.1021/acs.jmedchem.6b00801]

Source

Source(1):

• Scientific Literature