ID: ALA5184970

Max Phase: Preclinical

Molecular Formula: C59H84N8O13

Molecular Weight: 1113.36

Representations

Canonical SMILES:  COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccc(OC(C)(C)C)cc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C

Standard InChI:  InChI=1S/C59H84N8O13/c1-36(2)31-44(52(71)61-38(5)54(73)66(10)47(55(74)67-30-18-23-46(67)57(76)78-11)33-40-24-26-42(27-25-40)80-59(6,7)8)62-50(70)34-48(68)43(32-39-19-14-12-15-20-39)63-53(72)45(28-29-49(60)69)65(9)56(75)51(37(3)4)64-58(77)79-35-41-21-16-13-17-22-41/h12-17,19-22,24-27,36-38,43-48,51,68H,18,23,28-35H2,1-11H3,(H2,60,69)(H,61,71)(H,62,70)(H,63,72)(H,64,77)/t38-,43-,44-,45-,46-,47+,48-,51-/m0/s1

Standard InChI Key:  CZXLJTCMHQXVJW-UTMJBIBJSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1113.36

Molecular Weight (Monoisotopic): 1112.6158

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. Li Z, Li H, Jiang F, Wang Z, Zhang W..  (2022)  Cathepsin D inhibitors based on tasiamide B derivatives with cell membrane permeability.,  57  [PMID:35121401] [10.1016/j.bmc.2022.116646]

Source

Source(1):

• Scientific Literature