4-(2,4-Dichloro-phenyl)-2-methyl-4,7-dihydro-1-thia-4,5-diaza-cyclopenta[a]pentalene-6-carboxylicacid((2R,5S)-2-isopropyl-5-methyl-cyclohexyl)-amide

ID: ALA3331460

Chembl Id: CHEMBL3331460

PubChem CID: 118713749

Max Phase: Preclinical

Molecular Formula: C26H29Cl2N3OS

Molecular Weight: 502.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc2c(s1)Cc1c(C(=O)NC3C[C@@H](C)CC[C@@H]3C(C)C)nn(-c3ccc(Cl)cc3Cl)c1-2

Standard InChI:  InChI=1S/C26H29Cl2N3OS/c1-13(2)17-7-5-14(3)9-21(17)29-26(32)24-19-12-23-18(10-15(4)33-23)25(19)31(30-24)22-8-6-16(27)11-20(22)28/h6,8,10-11,13-14,17,21H,5,7,9,12H2,1-4H3,(H,29,32)/t14-,17+,21?/m0/s1

Standard InChI Key:  SGRLWKHFURODCT-FYNSKXJZSA-N

Alternative Forms

1. Parent:

   

   ALA3331460

   ---

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: 502.51

Molecular Weight (Monoisotopic): 501.1408

AlogP: 7.31

#Rotatable Bonds: 4

Polar Surface Area: 46.92

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.50

CX Basic pKa: ┄

CX LogP: 8.15

CX LogD: 4.83

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.32

Np Likeness Score: -1.14

References

1. Pinna G, Curzu MM, Dore A, Lazzari P, Ruiu S, Pau A, Murineddu G, Pinna GA..  (2014)  Tricyclic pyrazoles part 7. Discovery of potent and selective dihydrothienocyclopentapyrazole derived CB2 ligands.,  85  [PMID:25134064] [10.1016/j.ejmech.2014.08.042]

Source

Source(1):

• Scientific Literature