1,1'-(heptane-1,7-diyl)bis(3-(adamantan-1-yl)thiourea)

ID: ALA4128873

PubChem CID: 145961781

Max Phase: Preclinical

Molecular Formula: C29H48N4S2

Molecular Weight: 516.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  S=C(NCCCCCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2

Standard InChI:  InChI=1S/C29H48N4S2/c34-26(32-28-14-20-8-21(15-28)10-22(9-20)16-28)30-6-4-2-1-3-5-7-31-27(35)33-29-17-23-11-24(18-29)13-25(12-23)19-29/h20-25H,1-19H2,(H2,30,32,34)(H2,31,33,35)

Standard InChI Key:  ZANCSQLPJBFDPM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   43.5971  -19.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9619  -18.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2573  -19.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5124  -18.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0464  -19.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8002  -19.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8029  -18.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2516  -17.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9663  -17.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5025  -18.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5231  -19.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1583  -18.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3199  -19.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8629  -19.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0738  -19.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6078  -18.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3173  -18.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8686  -17.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1539  -17.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6177  -18.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3121  -19.2288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.0199  -18.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7275  -19.2291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.0201  -18.0031    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   34.4353  -18.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1429  -19.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8507  -18.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5583  -19.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2661  -18.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9737  -19.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6816  -18.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3892  -19.2305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.0970  -18.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8046  -19.2309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.0972  -18.0049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  0
  6  5  1  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  2  9  1  0
 10  8  1  0
  4 10  1  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 16  1  0
 17 18  1  0
 13 17  1  0
 12 19  1  0
 16 20  1  0
 20 18  1  0
 18 19  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 34  4  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4128873

   ---

Molecule Features

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: 516.87

Molecular Weight (Monoisotopic): 516.3320

AlogP: 5.80

#Rotatable Bonds: 10

Polar Surface Area: 48.12

Molecular Species: NEUTRAL

HBA: 2

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.87

CX Basic pKa: ┄

CX LogP: 5.87

CX LogD: 5.87

Aromatic Rings: ┄

Heavy Atoms: 35

QED Weighted: 0.22

Np Likeness Score: -0.48

References

1. Burmistrov V, Morisseau C, Pitushkin D, Karlov D, Fayzullin RR, Butov GM, Hammock BD..  (2018)  Adamantyl thioureas as soluble epoxide hydrolase inhibitors.,  28  (13): [PMID:29803731] [10.1016/j.bmcl.2018.05.024]

Source

Source(1):

• Scientific Literature