1,1'-(decane-1,10-diyl)bis(3-(adamantan-1-yl)thiourea)

ID: ALA4126744

PubChem CID: 145961058

Max Phase: Preclinical

Molecular Formula: C32H54N4S2

Molecular Weight: 558.95

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C32H54N4S2/c37-29(35-31-17-23-11-24(18-31)13-25(12-23)19-31)33-9-7-5-3-1-2-4-6-8-10-34-30(38)36-32-20-26-14-27(21-32)16-28(15-26)22-32/h23-28H,1-22H2,(H2,33,35,37)(H2,34,36,38)

Standard InChI Key:  ISJZUYSBXLHSRW-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4126744

   ---

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: 558.95

Molecular Weight (Monoisotopic): 558.3790

AlogP: 6.97

#Rotatable Bonds: 13

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: 7.20

CX LogD: 7.20

Aromatic Rings: ┄

Heavy Atoms: 38

QED Weighted: 0.14

Np Likeness Score: -0.44

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