(4-(3,4-difluorophenyl)piperazin-1-yl)((4S,4aS,8aR)-2-((S)-2-methyl-3-(2-methylbenzo[d]oxazol-5-yl)propyl)decahydroisoquinolin-4-yl)methanone

ID: ALA1076622

Chembl Id: CHEMBL1076622

PubChem CID: 46865535

Max Phase: Preclinical

Molecular Formula: C32H40F2N4O2

Molecular Weight: 550.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc2cc(C[C@H](C)CN3C[C@@H]4CCCC[C@@H]4[C@H](C(=O)N4CCN(c5ccc(F)c(F)c5)CC4)C3)ccc2o1

Standard InChI:  InChI=1S/C32H40F2N4O2/c1-21(15-23-7-10-31-30(16-23)35-22(2)40-31)18-36-19-24-5-3-4-6-26(24)27(20-36)32(39)38-13-11-37(12-14-38)25-8-9-28(33)29(34)17-25/h7-10,16-17,21,24,26-27H,3-6,11-15,18-20H2,1-2H3/t21-,24-,26-,27+/m0/s1

Standard InChI Key:  ORWKFKYYOVHTJR-FOEQRGQYSA-N

Alternative Forms

1. Parent:

   

   ALA1076622

   [(4S,4aS,8aR)-2-[(2S)-2-methyl-3-(2-methyl-1,3-benzoxazol-5-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone

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: 550.69

Molecular Weight (Monoisotopic): 550.3119

AlogP: 5.68

#Rotatable Bonds: 6

Polar Surface Area: 52.82

Molecular Species: BASE

HBA: 5

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 10.60

CX LogP: 5.45

CX LogD: 2.43

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.40

Np Likeness Score: -1.08

References

1. Troxler T, Hurth K, Schuh KH, Schoeffter P, Langenegger D, Enz A, Hoyer D..  (2010)  Decahydroisoquinoline derivatives as novel non-peptidic, potent and subtype-selective somatostatin sst(3) receptor antagonists.,  20  (5): [PMID:20137944] [10.1016/j.bmcl.2010.01.063]

Source

Source(1):

• Scientific Literature