ID: ALA4762047

Max Phase: Preclinical

Molecular Formula: C69H108N24O15S2

Molecular Weight: 1577.91

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](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)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

Standard InChI:  InChI=1S/C69H108N24O15S2/c1-36(94)52(63(106)88-45(22-14-30-82-68(77)78)58(101)93-53(64(107)108)69(3,4)5)92-62(105)50(35-110)91-57(100)46(25-26-51(70)96)87-59(102)48(33-39-23-24-40-17-9-10-18-41(40)31-39)90-60(103)47(32-38-15-7-6-8-16-38)89-56(99)44(21-13-29-81-67(75)76)85-54(97)42(19-11-27-79-65(71)72)84-55(98)43(20-12-28-80-66(73)74)86-61(104)49(34-109)83-37(2)95/h6-10,15-18,23-24,31,36,42-50,52-53,94,109-110H,11-14,19-22,25-30,32-35H2,1-5H3,(H2,70,96)(H,83,95)(H,84,98)(H,85,97)(H,86,104)(H,87,102)(H,88,106)(H,89,99)(H,90,103)(H,91,100)(H,92,105)(H,93,101)(H,107,108)(H4,71,72,79)(H4,73,74,80)(H4,75,76,81)(H4,77,78,82)/t36-,42+,43+,44+,45+,46+,47+,48+,49+,50+,52+,53-/m1/s1

Standard InChI Key:  YEXQOXNBKRHTMU-AGKYTKAJSA-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: 1577.91

Molecular Weight (Monoisotopic): 1576.7867

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