(3S,6S,9S,12S,15S)-methyl 3-benzyl-12-(4-(diethylamino)butyl)-15-(hydroxymethyl)-9-isobutyl-1-(4-isopropylphenyl)-6-methyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecan-16-oate

ID: ALA3934881

Chembl Id: CHEMBL3934881

PubChem CID: 134148668

Max Phase: Preclinical

Molecular Formula: C42H64N6O8

Molecular Weight: 781.01

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)cc1)C(=O)N[C@@H](CO)C(=O)OC

Standard InChI:  InChI=1S/C42H64N6O8/c1-9-48(10-2)23-15-14-18-33(39(52)47-36(26-49)42(55)56-8)44-41(54)34(24-27(3)4)45-37(50)29(7)43-40(53)35(25-30-16-12-11-13-17-30)46-38(51)32-21-19-31(20-22-32)28(5)6/h11-13,16-17,19-22,27-29,33-36,49H,9-10,14-15,18,23-26H2,1-8H3,(H,43,53)(H,44,54)(H,45,50)(H,46,51)(H,47,52)/t29-,33-,34-,35-,36-/m0/s1

Standard InChI Key:  ROYGCJFTRGCLIU-JCXBGQGISA-N

Alternative Forms

1. Parent:

   

   ALA3934881

   ---

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: 781.01

Molecular Weight (Monoisotopic): 780.4786

AlogP: 2.83

#Rotatable Bonds: 24

Polar Surface Area: 195.27

Molecular Species: BASE

HBA: 9

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.73

CX Basic pKa: 10.31

CX LogP: 3.45

CX LogD: 0.78

Aromatic Rings: 2

Heavy Atoms: 56

QED Weighted: 0.07

Np Likeness Score: -0.28

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