ID: ALA4783570

Max Phase: Preclinical

Molecular Formula: C72H115N29O16S2

Molecular Weight: 1707.03

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O

Standard InChI:  InChI=1S/C72H115N29O16S2/c1-36(2)54(67(116)117)100-61(110)47(23-14-30-88-72(82)83)96-66(115)55(37(3)102)101-65(114)52-35-119-118-34-51(90-38(4)103)64(113)94-45(21-12-28-86-70(78)79)58(107)92-43(19-10-26-84-68(74)75)56(105)91-44(20-11-27-85-69(76)77)57(106)93-46(22-13-29-87-71(80)81)59(108)97-49(31-39-15-6-5-7-16-39)62(111)98-50(32-40-33-89-42-18-9-8-17-41(40)42)63(112)95-48(60(109)99-52)24-25-53(73)104/h5-9,15-18,33,36-37,43-52,54-55,89,102H,10-14,19-32,34-35H2,1-4H3,(H2,73,104)(H,90,103)(H,91,105)(H,92,107)(H,93,106)(H,94,113)(H,95,112)(H,96,115)(H,97,108)(H,98,111)(H,99,109)(H,100,110)(H,101,114)(H,116,117)(H4,74,75,84)(H4,76,77,85)(H4,78,79,86)(H4,80,81,87)(H4,82,83,88)/t37-,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,54+,55+/m1/s1

Standard InChI Key:  GTBZGXPVCMLDGZ-RAUGMACMSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1707.03

Molecular Weight (Monoisotopic): 1705.8518

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. Dougherty PG,Wellmerling JH,Koley A,Lukowski JK,Hummon AB,Cormet-Boyaka E,Pei D.  (2020)  Cyclic Peptidyl Inhibitors against CAL/CFTR Interaction for Treatment of Cystic Fibrosis.,  63  (24): [PMID:33314931] [10.1021/acs.jmedchem.0c01528]

2. 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