N'-[(1S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]-N-[4-[4-(propylaminocarbamoyl)phenyl]phenyl]octanediamide

ID: ALA5171934

PubChem CID: 168270512

Max Phase: Preclinical

Molecular Formula: C47H61N7O6S

Molecular Weight: 852.12

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCNNC(=O)c1ccc(-c2ccc(NC(=O)CCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)cc2)cc1

Standard InChI: InChI=1S/C47H61N7O6S/c1-7-26-49-53-44(58)36-20-16-33(17-21-36)34-22-24-37(25-23-34)51-40(56)12-10-8-9-11-13-41(57)52-43(47(4,5)6)46(60)54-28-38(55)27-39(54)45(59)50-30(2)32-14-18-35(19-15-32)42-31(3)48-29-61-42/h14-25,29-30,38-39,43,49,55H,7-13,26-28H2,1-6H3,(H,50,59)(H,51,56)(H,52,57)(H,53,58)/t30-,38+,39-,43+/m0/s1

Standard InChI Key: INXGMIWEZJNJOA-NVZKIFIHSA-N

Molfile:

 
     RDKit          2D

 61 65  0  0  0  0  0  0  0  0999 V2000
   -6.1052    0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3908   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9643   -0.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6762    0.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9643   -0.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6743   -1.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3908   -0.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2498   -1.3866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5354   -0.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210   -1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5354   -0.1492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1065   -0.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3921   -1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222   -0.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366   -1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8198   -0.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5317    0.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5317    1.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8216    1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1052    1.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2461    1.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9606    1.0878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2461    2.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6750    1.5003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3894    1.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1039    1.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8183    1.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7511   -0.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655   -1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1799   -0.9742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655   -2.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8944   -1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088   -0.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8944   -2.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088   -2.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1799   -2.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8944   -3.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3232   -1.3866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088   -0.1492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4094   -2.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160   -2.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6283   -1.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765   -1.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6285   -3.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2900   -0.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7066    0.3288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0868   -0.0409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3003    0.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0972    0.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1056    1.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3109    1.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6891    1.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4782    0.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6830    0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4859    1.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1267    1.0894    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8183    1.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6049    2.3350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7814    2.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3690    3.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7170    1.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  4  2  2  0
  5  3  2  0
  6  5  1  0
  7  6  2  0
  2  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16  1  2  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 19  2  0
  1 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 15 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 32 30  1  0
 32 33  1  0
 32 34  1  6
 34 35  1  0
 34 36  1  0
 34 37  1  0
 33 38  1  0
 33 39  2  0
 40 38  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 38  1  0
 41 44  1  1
 43 45  1  6
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 50 51  1  0
 51 49  2  0
 52 50  2  0
 53 52  1  0
 54 53  2  0
 49 54  1  0
 52 55  1  0
 56 55  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 55  2  0
 59 60  1  0
 48 61  1  1
M  END

Associated Targets(Human)

HDAC3 Tclin VHL/Histone deacetylase 3 (77 Activities)

Discover Target: HDAC3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HDAC1 Tclin VHL/Histone deacetylase 1 (90 Activities)

Discover Target: HDAC1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HDAC2 Tclin VHL/Histone deacetylase 2 (81 Activities)

Discover Target: HDAC2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type:	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:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 852.12	Molecular Weight (Monoisotopic): 851.4404	AlogP: 7.08	#Rotatable Bonds: 19
Polar Surface Area: 181.86	Molecular Species: NEUTRAL	HBA: 9	HBD: 6
#RO5 Violations: 3	HBA (Lipinski): 13	HBD (Lipinski): 6	#RO5 Violations (Lipinski): 4
CX Acidic pKa: 12.56	CX Basic pKa: 3.86	CX LogP: 5.43	CX LogD: 5.43
Aromatic Rings: 4	Heavy Atoms: 61	QED Weighted: 0.04	Np Likeness Score: -0.69

N'-[(1S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]-N-[4-[4-(propylaminocarbamoyl)phenyl]phenyl]octanediamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source