ID: ALA4760719

Max Phase: Preclinical

Molecular Formula: C73H111N23O14S3

Molecular Weight: 1631.04

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@@H](CS)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[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)[C@@H](C)O)C(C)(C)S

Standard InChI:  InChI=1S/C73H111N23O14S3/c1-38(97)54(64(106)90-48(23-15-31-85-71(80)81)60(102)95-56(67(109)110)72(3,4)5)93-65(107)55(73(6,7)112)94-63(105)52-24-16-32-96(52)66(108)50(35-43-37-113-53-25-11-10-19-44(43)53)92-61(103)49(34-40-26-27-41-17-8-9-18-42(41)33-40)91-59(101)47(22-14-30-84-70(78)79)88-57(99)45(20-12-28-82-68(74)75)87-58(100)46(21-13-29-83-69(76)77)89-62(104)51(36-111)86-39(2)98/h8-11,17-19,25-27,33,37-38,45-52,54-56,97,111-112H,12-16,20-24,28-32,34-36H2,1-7H3,(H,86,98)(H,87,100)(H,88,99)(H,89,104)(H,90,106)(H,91,101)(H,92,103)(H,93,107)(H,94,105)(H,95,102)(H,109,110)(H4,74,75,82)(H4,76,77,83)(H4,78,79,84)(H4,80,81,85)/t38-,45+,46-,47+,48+,49+,50+,51+,52+,54+,55-,56-/m1/s1

Standard InChI Key:  WNONLEBMZCTJPS-SGZWETOASA-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: 1631.04

Molecular Weight (Monoisotopic): 1629.7843

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]

Source

Source(1):

• Scientific Literature