ID: ALA4790861

Max Phase: Preclinical

Molecular Formula: C69H111N25O15S2

Molecular Weight: 1594.94

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](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=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/C69H111N25O15S2/c1-35(95)50(61(106)89-44(24-16-30-82-67(77)78)56(101)94-52(63(108)109)68(3,4)5)92-62(107)51(69(6,7)111)93-57(102)45(25-26-49(70)97)88-59(104)47(32-38-33-83-40-20-12-11-19-39(38)40)91-58(103)46(31-37-17-9-8-10-18-37)90-55(100)43(23-15-29-81-66(75)76)86-53(98)41(21-13-27-79-64(71)72)85-54(99)42(22-14-28-80-65(73)74)87-60(105)48(34-110)84-36(2)96/h8-12,17-20,33,35,41-48,50-52,83,95,110-111H,13-16,21-32,34H2,1-7H3,(H2,70,97)(H,84,96)(H,85,99)(H,86,98)(H,87,105)(H,88,104)(H,89,106)(H,90,100)(H,91,103)(H,92,107)(H,93,102)(H,94,101)(H,108,109)(H4,71,72,79)(H4,73,74,80)(H4,75,76,81)(H4,77,78,82)/t35-,41+,42+,43+,44+,45+,46+,47+,48+,50+,51-,52-/m1/s1

Standard InChI Key:  SQBYVYKBDRSFBD-HSHVSHKTSA-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: 1594.94

Molecular Weight (Monoisotopic): 1593.8133

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