ID: ALA2385361

Max Phase: Preclinical

Molecular Formula: C34H48N2O3SSi

Molecular Weight: 592.92

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(S(=O)(=O)N2C[C@@H](CCCO[Si](C)(C)C(C)(C)C)N(C(c3ccccc3)c3ccccc3)C[C@H]2C)cc1

Standard InChI:  InChI=1S/C34H48N2O3SSi/c1-27-20-22-32(23-21-27)40(37,38)36-26-31(19-14-24-39-41(6,7)34(3,4)5)35(25-28(36)2)33(29-15-10-8-11-16-29)30-17-12-9-13-18-30/h8-13,15-18,20-23,28,31,33H,14,19,24-26H2,1-7H3/t28-,31-/m1/s1

Standard InChI Key:  NRMPNMJREQCJAD-GRKNLSHJSA-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: 592.92

Molecular Weight (Monoisotopic): 592.3155

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