1,1'-(octane-1,8-diyl)bis(3-(adamantan-1-yl)thiourea)

ID: ALA4130236

PubChem CID: 145962686

Max Phase: Preclinical

Molecular Formula: C30H50N4S2

Molecular Weight: 530.89

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H50N4S2/c35-27(33-29-15-21-9-22(16-29)11-23(10-21)17-29)31-7-5-3-1-2-4-6-8-32-28(36)34-30-18-24-12-25(19-30)14-26(13-24)20-30/h21-26H,1-20H2,(H2,31,33,35)(H2,32,34,36)

Standard InChI Key:  ZKQUPMKECRYQAG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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 34 36  2  0
 35  8  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4130236

   ---

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: 530.89

Molecular Weight (Monoisotopic): 530.3477

AlogP: 6.19

#Rotatable Bonds: 11

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: 6.31

CX LogD: 6.31

Aromatic Rings: ┄

Heavy Atoms: 36

QED Weighted: 0.19

Np Likeness Score: -0.46

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