(3S,6S,9S,12S)-3-benzyl-1-(4-tert-butylphenyl)-12-((S)-3-hydroxy-1-methoxy-1-oxopropan-2-ylcarbamoyl)-9-isobutyl-N,N,N,6-tetramethyl-1,4,7,10-tetraoxo-2,5,8,11-tetraazahexadecan-16-aminium

ID: ALA3958557

Chembl Id: CHEMBL3958557

PubChem CID: 134155339

Max Phase: Preclinical

Molecular Formula: C42H65N6O8+

Molecular Weight: 782.02

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C42H64N6O8/c1-27(2)24-33(40(54)44-32(18-14-15-23-48(7,8)9)38(52)47-35(26-49)41(55)56-10)45-36(50)28(3)43-39(53)34(25-29-16-12-11-13-17-29)46-37(51)30-19-21-31(22-20-30)42(4,5)6/h11-13,16-17,19-22,27-28,32-35,49H,14-15,18,23-26H2,1-10H3,(H4-,43,44,45,46,47,50,51,52,53,54)/p+1/t28-,32-,33-,34-,35-/m0/s1

Standard InChI Key:  VWQADHAJYDYFRH-HCJIVJCNSA-O

Alternative Forms

1. Parent:

   

   ALA3958557

   ---

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: 782.02

Molecular Weight (Monoisotopic): 781.4858

AlogP: 2.37

#Rotatable Bonds: 21

Polar Surface Area: 192.03

Molecular Species: NEUTRAL

HBA: 8

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.59

CX Basic pKa: ┄

CX LogP: -0.98

CX LogD: -0.97

Aromatic Rings: 2

Heavy Atoms: 56

QED Weighted: 0.06

Np Likeness Score: -0.04

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