bis[[(4aS,8aS)-4-[2-(3-furyl)ethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-ylidene]amino]benzene-1,4-dicarboxylate

ID: ALA4742719

PubChem CID: 162645517

Max Phase: Preclinical

Molecular Formula: C48H60N2O6

Molecular Weight: 761.02

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC1=C(CCc2ccoc2)[C@@]2(C)CCCC(C)(C)[C@@H]2C/C1=N/OC(=O)c1ccc(C(=O)O/N=C2/C[C@H]3C(C)(C)CCC[C@]3(C)C(CCc3ccoc3)=C2C)cc1

Standard InChI: InChI=1S/C48H60N2O6/c1-31-37(17-11-33-19-25-53-29-33)47(7)23-9-21-45(3,4)41(47)27-39(31)49-55-43(51)35-13-15-36(16-14-35)44(52)56-50-40-28-42-46(5,6)22-10-24-48(42,8)38(32(40)2)18-12-34-20-26-54-30-34/h13-16,19-20,25-26,29-30,41-42H,9-12,17-18,21-24,27-28H2,1-8H3/b49-39-,50-40-/t41-,42-,47+,48+/m0/s1

Standard InChI Key: CTMUMEQHSGMHFO-BLBAOWACSA-N

Molfile:

 
     RDKit          2D

 58 64  0  0  0  0  0  0  0  0999 V2000
    2.2347  -16.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8222  -16.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093  -16.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1025  -14.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073  -15.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163  -14.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306  -14.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319  -15.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2473  -16.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9659  -15.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646  -14.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447  -14.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184  -14.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782  -14.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422  -13.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9555  -13.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9530  -12.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6176  -11.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3603  -11.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5353  -11.0894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2828  -11.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6808  -16.0738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8278  -13.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2426  -14.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6532  -13.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9664  -15.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9589  -14.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2541  -16.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5383  -15.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5343  -14.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8176  -14.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1004  -14.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1044  -15.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8257  -16.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5532  -16.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5348  -13.9625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3921  -16.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8308  -16.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1190  -17.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1241  -18.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4611  -18.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7209  -19.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5459  -19.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7958  -18.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3841  -14.3852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6715  -14.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9552  -14.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2426  -14.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9515  -13.5666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5291  -14.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8168  -14.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8201  -15.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5414  -16.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2506  -15.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1080  -16.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1128  -16.8789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3911  -15.6456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5451  -16.4910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  4  6  1  0
  5  2  1  0
  2  8  1  0
  7  6  1  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
  7 13  1  1
 11 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 17  2  0
 10 22  2  0
 24 23  1  0
 25 24  1  0
 26 27  1  0
 26 28  1  0
 27 24  1  0
 24 30  1  0
 29 28  1  0
 29 30  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 29 35  1  1
 30 36  1  6
 33 37  1  0
 34 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 40  2  0
 32 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
 48 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 48  1  0
 52 55  1  0
 55 56  2  0
 55 57  1  0
 57 22  1  0
  8 58  1  6
M  END

Associated Targets(non-human)

J774.A1 (2436 Activities)

Explore this target

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

Nlrp3 NACHT, LRR and PYD domains-containing protein 3 (641 Activities)

Discover Target: Nlrp3

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: Unknown	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: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 761.02	Molecular Weight (Monoisotopic): 760.4451	AlogP: 12.27	#Rotatable Bonds: 10
Polar Surface Area: 103.60	Molecular Species: NEUTRAL	HBA: 8	HBD: ┄
#RO5 Violations: 2	HBA (Lipinski): 8	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: 1.81	CX LogP: 12.79	CX LogD: 12.79
Aromatic Rings: 3	Heavy Atoms: 56	QED Weighted: 0.15	Np Likeness Score: 0.73

References

1. González-Cofrade L,Oramas-Royo S,Cuadrado I,Amesty Á,Hortelano S,Estevez-Braun A,de Las Heras B. (2020) Dehydrohispanolone Derivatives Attenuate the Inflammatory Response through the Modulation of Inflammasome Activation., 83 (7.0): [PMID:32584575] [10.1021/acs.jnatprod.0c00200]

bis[[(4aS,8aS)-4-[2-(3-furyl)ethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-ylidene]amino]benzene-1,4-dicarboxylate

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source