ID: ALA2068673

Max Phase: Preclinical

Molecular Formula: C48H54N6O12Si

Molecular Weight: 935.08

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccccc1C1=C2C=CC(=N)C=C2[Si](C)(C)c2cc(NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)OCc3ccccc3)C(C)C)ccc21

Standard InChI:  InChI=1S/C48H54N6O12Si/c1-26(2)43(54-44(61)34(19-20-39(55)56)51-46(63)36(24-41(59)60)53-48(65)66-25-28-12-7-6-8-13-28)47(64)52-35(23-40(57)58)45(62)50-30-16-18-33-38(22-30)67(4,5)37-21-29(49)15-17-32(37)42(33)31-14-10-9-11-27(31)3/h6-18,21-22,26,34-36,43,49H,19-20,23-25H2,1-5H3,(H,50,62)(H,51,63)(H,52,64)(H,53,65)(H,54,61)(H,55,56)(H,57,58)(H,59,60)/t34-,35-,36-,43-/m0/s1

Standard InChI Key:  OTTXBFQYYVWOQZ-WAYAHEMTSA-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: 935.08

Molecular Weight (Monoisotopic): 934.3569

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. Kushida Y, Hanaoka K, Komatsu T, Terai T, Ueno T, Yoshida K, Uchiyama M, Nagano T..  (2012)  Red fluorescent scaffold for highly sensitive protease activity probes.,  22  (12): [PMID:22607681] [10.1016/j.bmcl.2012.04.114]

Source

Source(1):

• Scientific Literature