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

ID: ALA3916023

Chembl Id: CHEMBL3916023

PubChem CID: 134142686

Max Phase: Preclinical

Molecular Formula: C49H77N7O10

Molecular Weight: 924.19

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](Cc1ccc(CNC(=O)OC(C)(C)C)cc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CO)C(=O)OC

Standard InChI:  InChI=1S/C49H77N7O10/c1-13-56(14-2)26-16-15-17-37(43(60)55-40(30-57)46(63)65-12)52-45(62)38(27-31(3)4)53-41(58)32(5)51-44(61)39(54-42(59)35-22-24-36(25-23-35)48(6,7)8)28-33-18-20-34(21-19-33)29-50-47(64)66-49(9,10)11/h18-25,31-32,37-40,57H,13-17,26-30H2,1-12H3,(H,50,64)(H,51,61)(H,52,62)(H,53,58)(H,54,59)(H,55,60)/t32-,37-,38-,39-,40-/m0/s1

Standard InChI Key:  VLYHVKRJXDXUFJ-JYICSXSCSA-N

Alternative Forms

1. Parent:

   

   ALA3916023

   ---

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: 924.19

Molecular Weight (Monoisotopic): 923.5732

AlogP: 4.03

#Rotatable Bonds: 25

Polar Surface Area: 233.60

Molecular Species: BASE

HBA: 11

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.71

CX Basic pKa: 10.30

CX LogP: 4.36

CX LogD: 1.69

Aromatic Rings: 2

Heavy Atoms: 66

QED Weighted: 0.06

Np Likeness Score: -0.45

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