(S)-N-((1S,2S,4R)-7,7-dimethyl-1-((4-o-tolylpiperazin-1-ylsulfonyl)methyl)bicyclo[2.2.1]heptan-2-yl)-2-(methylamino)-4-(methylsulfonyl)butanamide

ID: ALA2391300

Chembl Id: CHEMBL2391300

Cas Number: 148927-85-9

PubChem CID: 10483105

Max Phase: Preclinical

Molecular Formula: C27H44N4O5S2

Molecular Weight: 568.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN[C@@H](CCS(C)(=O)=O)C(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCN(c3ccccc3C)CC1)C2(C)C

Standard InChI:  InChI=1S/C27H44N4O5S2/c1-20-8-6-7-9-23(20)30-13-15-31(16-14-30)38(35,36)19-27-12-10-21(26(27,2)3)18-24(27)29-25(32)22(28-4)11-17-37(5,33)34/h6-9,21-22,24,28H,10-19H2,1-5H3,(H,29,32)/t21-,22+,24+,27-/m1/s1

Standard InChI Key:  CZRITFDAPBAXMY-SMAWTLEESA-N

Alternative Forms

1. Parent:

   

   ALA2391300

   (2S)-N-[(1S,2S,4R)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-2-(methylamino)-4-methylsulfonylbutanamide

2. Alternative Forms:

   

   ALA2391300

   (2S)-N-[(1S,2S,4R)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-2-((111C)methylamino)-4-methylsulfonylbutanamide

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: 568.81

Molecular Weight (Monoisotopic): 568.2753

AlogP: 1.78

#Rotatable Bonds: 10

Polar Surface Area: 115.89

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.00

CX LogP: 0.72

CX LogD: 0.02

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.44

Np Likeness Score: -0.47

References

1. Smith AL, Freeman SM, Voll RJ, Young LJ, Goodman MM..  (2013)  Carbon-11 N-methyl alkylation of L-368,899 and in vivo PET imaging investigations for neural oxytocin receptors.,  23  (3): [PMID:23270988] [10.1016/j.bmcl.2012.10.116]

Source

Source(1):

• Scientific Literature