ID: ALA5316194

Max Phase: Preclinical

Molecular Formula: C33H40N2O7S

Molecular Weight: 608.76

This compound is not in our inventory system

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Noms et identifiants

Canonical SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H]2Cc3ccc(cc3)OC/C=C/CCc3c(O)cccc3C(=O)N2)cc1

Standard InChI: InChI=1S/C33H40N2O7S/c1-23(2)21-35(43(39,40)27-17-15-25(41-3)16-18-27)22-32(37)30-20-24-11-13-26(14-12-24)42-19-6-4-5-8-28-29(33(38)34-30)9-7-10-31(28)36/h4,6-7,9-18,23,30,32,36-37H,5,8,19-22H2,1-3H3,(H,34,38)/b6-4+/t30-,32+/m0/s1

Standard InChI Key: AAUAREZKHOFUNR-XHYJQIQKSA-N

Molfile:

     RDKit          2D

 44 47  0  0  0  0  0  0  0  0999 V2000
   -3.2558    1.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5413    2.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295    1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2558    1.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9702    0.6147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4006    1.0308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150   -0.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284    1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573    1.0308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1719    0.6184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573    1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1719    2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1719    3.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8863    1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1719   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8862   -0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708   -1.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   -1.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542   -0.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708   -2.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852   -3.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9702    0.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553    1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986   -0.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136   -1.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0982   -2.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9235   -2.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3352   -1.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9272   -0.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2540   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2540   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395   -1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395   -2.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250   -3.0934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138    1.4434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  6  7  1  0
  4  8  1  0
  8  9  1  0
  8 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  6
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 16 21  1  0
 22 21  2  0
 23 22  1  0
 24 23  2  0
 25 24  1  0
 26 25  2  0
 21 26  1  0
 24 27  1  0
 27 28  1  0
 16 29  2  0
 16 30  2  0
 11 31  1  0
 31 32  1  0
 33 32  2  0
 34 33  1  0
 35 34  2  0
 36 35  1  0
 37 36  2  0
 32 37  1  0
  5 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 35 43  1  0
 11 44  1  1
M  END

Cibles associées (non humaines)

pol Human immunodeficiency virus type 1 protease (9113 Activities)

Discover Target: pol

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

Human immunodeficiency virus 1 (70413 Activities)

Explore this target

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	Disponibilité : 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

Disponibilité : No

Prodrug: No

Calculated Properties

Molecular Weight: 608.76	Molecular Weight (Monoisotopic): 608.2556	AlogP: 4.33	#Rotatable Bonds: 8
Polar Surface Area: 125.40	Molecular Species: NEUTRAL	HBA: 7	HBD: 3
#RO5 Violations: 1	HBA (Lipinski): 9	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 9.19	CX Basic pKa: ┄	CX LogP: 5.14	CX LogD: 5.13
Aromatic Rings: 3	Heavy Atoms: 43	QED Weighted: 0.33	Np Likeness Score: 0.42

Noms et identifiants

Alternative Forms

Cibles associées (non humaines)

Molecule Features

Drug Indications

Mécanismes d'action

Calculated Properties

Références

Source