(3S,6S,9S,12S,18S)-3-amino-9-benzyl-21-carbamoyl-6-(hydroxymethyl)-18-isobutyl-12-isopropyl-4,7,10,13,16,19-hexaoxo-5,8,11,14,17,20-hexaazapentacosan-1-oic acid

ID: ALA3775108

PubChem CID: 127032997

Max Phase: Preclinical

Molecular Formula: C35H56N8O10

Molecular Weight: 748.88

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(N)=O

Standard InChI: InChI=1S/C35H56N8O10/c1-6-7-13-23(30(37)48)40-32(50)24(14-19(2)3)39-27(45)17-38-35(53)29(20(4)5)43-33(51)25(15-21-11-9-8-10-12-21)41-34(52)26(18-44)42-31(49)22(36)16-28(46)47/h8-12,19-20,22-26,29,44H,6-7,13-18,36H2,1-5H3,(H2,37,48)(H,38,53)(H,39,45)(H,40,50)(H,41,52)(H,42,49)(H,43,51)(H,46,47)/t22-,23?,24-,25-,26-,29-/m0/s1

Standard InChI Key: UYMRFLAHRMRHGI-RKVOSHEXSA-N

Molfile:

     RDKit          2D

 53 53  0  0  0  0  0  0  0  0999 V2000
   -0.2959   10.3470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327    9.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628    7.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3260    8.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353   10.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6419   11.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6834   12.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6052   12.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234    7.4965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168    5.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3226    5.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858    5.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119    5.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3052    4.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    3.7494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951    3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9336    3.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933    3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972    1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912    5.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1894    6.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469    8.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1872    7.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920    5.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5293    5.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4961    4.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4854    8.2649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4833    9.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8217    9.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7815   10.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7793   12.0196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0775   12.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0351   14.8717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0754   14.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3801   12.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6775   12.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7190   12.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6733   13.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3736   15.0266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3714   16.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0715   18.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0719   17.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6696   17.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0327   16.6782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6675   18.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9657   19.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9640   20.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  9  1  0
 12 15  1  0
 18 26  1  0
 29 33  1  0
 36 37  1  0
 40 45  1  0
 48 50  1  0
  1  2  1  0
  2  4  1  0
  4  3  2  0
  2  5  1  6
  5  6  1  0
  6  7  2  0
  6  8  1  0
  9 10  1  0
 10 12  1  0
 12 11  2  0
 10 13  1  6
 13 14  1  0
 15 16  1  0
 16 18  1  0
 18 17  2  0
 16 19  1  6
 19 21  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 26 27  1  0
 27 29  1  0
 29 28  2  0
 27 30  1  6
 30 31  1  0
 30 32  1  0
 33 34  1  0
 34 36  1  0
 36 35  2  0
 37 38  1  0
 38 40  1  0
 40 39  2  0
 38 41  1  6
 41 42  1  0
 42 43  1  0
 42 44  1  0
 45 46  1  0
 46 48  1  0
 48 47  2  0
 46 49  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
M  END

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

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: 748.88	Molecular Weight (Monoisotopic): 748.4119	AlogP: -2.06	#Rotatable Bonds: 24
Polar Surface Area: 301.24	Molecular Species: ACID	HBA: 10	HBD: 10
#RO5 Violations: 2	HBA (Lipinski): 18	HBD (Lipinski): 12	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.67	CX Basic pKa: 8.23	CX LogP: -3.92	CX LogD: -3.97
Aromatic Rings: 1	Heavy Atoms: 53	QED Weighted: 0.05	Np Likeness Score: 0.05

References

1. Waszkielewicz AM, Gunia-Krzyżak A, Powroźnik B, Słoczyńska K, Pękala E, Walczak M, Bednarski M, Żesławska E, Nitek W, Marona H.. (2016) Design, physico-chemical properties and biological evaluation of some new N-[(phenoxy)alkyl]- and N-{2-[2-(phenoxy)ethoxy]ethyl}aminoalkanols as anticonvulsant agents., 24 (8): [PMID:26988801] [10.1016/j.bmc.2016.03.006]

(3S,6S,9S,12S,18S)-3-amino-9-benzyl-21-carbamoyl-6-(hydroxymethyl)-18-isobutyl-12-isopropyl-4,7,10,13,16,19-hexaoxo-5,8,11,14,17,20-hexaazapentacosan-1-oic acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source