(4-(3,4-difluorophenyl)piperazin-1-yl)((4S,4aS,8aR)-2-((S)-3-(6-methoxypyridin-3-yl)-2-methylpropyl)decahydroisoquinolin-4-yl)methanone fumarate

ID: ALA1076624

Chembl Id: CHEMBL1076624

PubChem CID: 46880586

Max Phase: Preclinical

Molecular Formula: C34H44F2N4O6

Molecular Weight: 526.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C[C@H](C)CN2C[C@@H]3CCCC[C@@H]3[C@H](C(=O)N3CCN(c4ccc(F)c(F)c4)CC3)C2)cn1.O=C(O)/C=C/C(=O)O

Standard InChI:  InChI=1S/C30H40F2N4O2.C4H4O4/c1-21(15-22-7-10-29(38-2)33-17-22)18-34-19-23-5-3-4-6-25(23)26(20-34)30(37)36-13-11-35(12-14-36)24-8-9-27(31)28(32)16-24;5-3(6)1-2-4(7)8/h7-10,16-17,21,23,25-26H,3-6,11-15,18-20H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t21-,23-,25-,26+;/m0./s1

Standard InChI Key:  SCJCAKLZCWCCCO-HTCZGZADSA-N

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: 526.67

Molecular Weight (Monoisotopic): 526.3119

AlogP: 4.63

#Rotatable Bonds: 7

Polar Surface Area: 48.91

Molecular Species: BASE

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.43

CX LogP: 5.20

CX LogD: 2.30

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.53

Np Likeness Score: -1.22

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