ID: ALA2385360

Max Phase: Preclinical

Molecular Formula: C27H42N2OSi

Molecular Weight: 438.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1CN(C(c2ccccc2)c2ccccc2)[C@H](CCCO[Si](C)(C)C(C)(C)C)CN1

Standard InChI:  InChI=1S/C27H42N2OSi/c1-22-21-29(25(20-28-22)18-13-19-30-31(5,6)27(2,3)4)26(23-14-9-7-10-15-23)24-16-11-8-12-17-24/h7-12,14-17,22,25-26,28H,13,18-21H2,1-6H3/t22-,25-/m1/s1

Standard InChI Key:  SFZXKAGZEZOKPY-RCZVLFRGSA-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

Properties

Molecular Weight: 438.73

Molecular Weight (Monoisotopic): 438.3066

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Borzenko A, Pajouhesh H, Morrison JL, Tringham E, Snutch TP, Schafer LL..  (2013)  Modular, efficient synthesis of asymmetrically substituted piperazine scaffolds as potent calcium channel blockers.,  23  (11): [PMID:23639535] [10.1016/j.bmcl.2013.03.114]

Source

Source(1):

• Scientific Literature