ID: ALA5188873

Max Phase: Preclinical

Molecular Formula: C58H82N8O13

Molecular Weight: 1099.34

Representations

Canonical SMILES:  CC(C)C[C@H](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)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N1CCC[C@H]1C(=O)O

Standard InChI:  InChI=1S/C58H82N8O13/c1-35(2)30-43(51(70)60-37(5)53(72)65(10)46(54(73)66-29-17-22-45(66)56(75)76)32-39-23-25-41(26-24-39)79-58(6,7)8)61-49(69)33-47(67)42(31-38-18-13-11-14-19-38)62-52(71)44(27-28-48(59)68)64(9)55(74)50(36(3)4)63-57(77)78-34-40-20-15-12-16-21-40/h11-16,18-21,23-26,35-37,42-47,50,67H,17,22,27-34H2,1-10H3,(H2,59,68)(H,60,70)(H,61,69)(H,62,71)(H,63,77)(H,75,76)/t37-,42-,43-,44-,45-,46+,47-,50-/m0/s1

Standard InChI Key:  DASHUKGLLYFZSN-TXINUMBWSA-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: 1099.34

Molecular Weight (Monoisotopic): 1098.6001

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