ID: ALA3185119

Max Phase: Preclinical

Molecular Formula: C30H39N3O7SSi

Molecular Weight: 613.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)[C@H](CC1(c2cn(S(=O)(=O)CC[Si](C)(C)C)c3ccccc23)C(=O)Nc2ccccc21)NC(=O)OC(C)(C)C

Standard InChI:  InChI=1S/C30H39N3O7SSi/c1-29(2,3)40-28(36)32-24(26(34)39-4)18-30(21-13-9-10-14-23(21)31-27(30)35)22-19-33(25-15-11-8-12-20(22)25)41(37,38)16-17-42(5,6)7/h8-15,19,24H,16-18H2,1-7H3,(H,31,35)(H,32,36)/t24-,30?/m0/s1

Standard InChI Key:  WFALMCYURNLZBJ-YJJLJQPASA-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: 613.81

Molecular Weight (Monoisotopic): 613.2278

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. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays