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

ID: ALA4126127

Chembl Id: CHEMBL4126127

PubChem CID: 102034966

Max Phase: Preclinical

Molecular Formula: C25H40N4S2

Molecular Weight: 460.76

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H40N4S2/c30-22(28-24-10-16-4-17(11-24)6-18(5-16)12-24)26-2-1-3-27-23(31)29-25-13-19-7-20(14-25)9-21(8-19)15-25/h16-21H,1-15H2,(H2,26,28,30)(H2,27,29,31)

Standard InChI Key:  GCVSKAUZWGVCQQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4126127

   1-(1-Adamantyl)-3-[3-(1-adamantylcarbamothioylamino)propyl]thiourea

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: 460.76

Molecular Weight (Monoisotopic): 460.2694

AlogP: 4.24

#Rotatable Bonds: 6

Polar Surface Area: 48.12

Molecular Species: NEUTRAL

HBA: 2

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.87

CX Basic pKa: ┄

CX LogP: 4.02

CX LogD: 4.02

Aromatic Rings: ┄

Heavy Atoms: 31

QED Weighted: 0.35

Np Likeness Score: -0.58

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