ID: ALA5202803

Max Phase: Preclinical

Molecular Formula: C51H81N15O15

Molecular Weight: 1144.30

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)CC)C(=O)O

Standard InChI:  InChI=1S/C51H81N15O15/c1-7-24(3)38(47(77)64-39(50(80)81)25(4)8-2)63-45(75)35(23-68)62-48(78)40(27(6)69)65-46(76)36-16-12-18-66(36)49(79)33(19-28-21-57-30-14-10-9-13-29(28)30)60-42(72)31(15-11-17-56-51(54)55)58-44(74)34(22-67)61-43(73)32(20-37(53)70)59-41(71)26(5)52/h9-10,13-14,21,24-27,31-36,38-40,57,67-69H,7-8,11-12,15-20,22-23,52H2,1-6H3,(H2,53,70)(H,58,74)(H,59,71)(H,60,72)(H,61,73)(H,62,78)(H,63,75)(H,64,77)(H,65,76)(H,80,81)(H4,54,55,56)/t24-,25-,26-,27+,31-,32-,33-,34-,35-,36-,38-,39-,40-/m0/s1

Standard InChI Key:  HMSOGHROOVVPEF-YCRURPBISA-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: 1144.30

Molecular Weight (Monoisotopic): 1143.6037

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. Brusa I, Sondo E, Falchi F, Pedemonte N, Roberti M, Cavalli A..  (2022)  Proteostasis Regulators in Cystic Fibrosis: Current Development and Future Perspectives.,  65  (7.0): [PMID:35377645] [10.1021/acs.jmedchem.1c01897]

Source

Source(1):

• Scientific Literature