(2S,8S,17S,23S,29S)-17-(4-acetamidobutyl)-29-amino-8-(4-aminobutyl)-23-(3-guanidinopropyl)-30-hydroxy-2-isobutyl-4,7,10,13,16,19,22,25,28-nonaoxo-3,6,9,12,15,18,21,24,27-nonaazatriacontan-1-oic acid

ID: ALA4750026

Chembl Id: CHEMBL4750026

PubChem CID: 70679290

Max Phase: Preclinical

Molecular Formula: C39H71N15O13

Molecular Weight: 958.09

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O

Standard InChI:  InChI=1S/C39H71N15O13/c1-22(2)15-28(38(66)67)54-33(61)20-50-36(64)25(9-4-6-12-40)51-30(58)17-46-29(57)16-48-35(63)26(10-5-7-13-44-23(3)56)52-32(60)19-49-37(65)27(11-8-14-45-39(42)43)53-31(59)18-47-34(62)24(41)21-55/h22,24-28,55H,4-21,40-41H2,1-3H3,(H,44,56)(H,46,57)(H,47,62)(H,48,63)(H,49,65)(H,50,64)(H,51,58)(H,52,60)(H,53,59)(H,54,61)(H,66,67)(H4,42,43,45)/t24-,25-,26-,27-,28-/m0/s1

Standard InChI Key:  MVNJEOWUACVYQG-XLIKFSOKSA-N

Alternative Forms

1. Parent:

   

   ALA4750026

   (2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-6-acetamido-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-4

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 958.09

Molecular Weight (Monoisotopic): 957.5356

AlogP: -7.34

#Rotatable Bonds: 35

Polar Surface Area: 462.47

Molecular Species: ZWITTERION

HBA: 15

HBD: 17

#RO5 Violations: 3

HBA (Lipinski): 28

HBD (Lipinski): 20

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.87

CX Basic pKa: 11.69

CX LogP: -11.19

CX LogD: -14.03

Aromatic Rings: ┄

Heavy Atoms: 67

QED Weighted: 0.02

Np Likeness Score: 0.10

References

1. Lloyd JT,McLaughlin K,Lubula MY,Gay JC,Dest A,Gao C,Phillips M,Tonelli M,Cornilescu G,Marunde MR,Evans CM,Boyson SP,Carlson S,Keogh MC,Markley JL,Frietze S,Glass KC.  (2020)  Structural Insights into the Recognition of Mono- and Diacetylated Histones by the ATAD2B Bromodomain.,  63  (21.0): [PMID:33084328] [10.1021/acs.jmedchem.0c01178]

Source

Source(1):

• Scientific Literature