4-tert-butyl-N-((4S,7S,10S,13S,16S)-7-(4-(diethylamino)butyl)-4-(hydroxymethyl)-10-isobutyl-2,13-dimethyl-3,6,9,12,15-pentaoxo-17-phenyl-2,5,8,11,14-pentaazaheptadecan-16-yl)benzamide

ID: ALA3942693

Chembl Id: CHEMBL3942693

PubChem CID: 134146508

Max Phase: Preclinical

Molecular Formula: C44H69N7O7

Molecular Weight: 808.08

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)N[C@@H](CO)C(=O)N(C)C

Standard InChI:  InChI=1S/C44H69N7O7/c1-11-51(12-2)25-17-16-20-34(40(55)49-37(28-52)43(58)50(9)10)46-42(57)35(26-29(3)4)47-38(53)30(5)45-41(56)36(27-31-18-14-13-15-19-31)48-39(54)32-21-23-33(24-22-32)44(6,7)8/h13-15,18-19,21-24,29-30,34-37,52H,11-12,16-17,20,25-28H2,1-10H3,(H,45,56)(H,46,57)(H,47,53)(H,48,54)(H,49,55)/t30-,34-,35-,36-,37-/m0/s1

Standard InChI Key:  QEMFCTCDHJQLGF-OKCLBPDBSA-N

Alternative Forms

1. Parent:

   

   ALA3942693

   ---

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: 808.08

Molecular Weight (Monoisotopic): 807.5258

AlogP: 2.92

#Rotatable Bonds: 23

Polar Surface Area: 189.28

Molecular Species: BASE

HBA: 8

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.79

CX Basic pKa: 10.31

CX LogP: 3.25

CX LogD: 0.57

Aromatic Rings: 2

Heavy Atoms: 58

QED Weighted: 0.09

Np Likeness Score: -0.48

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