ID: ALA4792820

Max Phase: Preclinical

Molecular Formula: C57H88N20O13S

Molecular Weight: 1293.53

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=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](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@@H](C)O

Standard InChI:  InChI=1S/C57H88N20O13S/c1-29(2)44(54(89)90)76-49(84)38(19-12-24-67-57(63)64)72-53(88)45(30(3)78)77-52(87)42(28-91)75-48(83)39(20-21-43(58)80)71-51(86)41(26-33-27-68-35-16-9-8-15-34(33)35)74-50(85)40(25-32-13-6-5-7-14-32)73-47(82)37(18-11-23-66-56(61)62)70-46(81)36(69-31(4)79)17-10-22-65-55(59)60/h5-9,13-16,27,29-30,36-42,44-45,68,78,91H,10-12,17-26,28H2,1-4H3,(H2,58,80)(H,69,79)(H,70,81)(H,71,86)(H,72,88)(H,73,82)(H,74,85)(H,75,83)(H,76,84)(H,77,87)(H,89,90)(H4,59,60,65)(H4,61,62,66)(H4,63,64,67)/t30-,36+,37+,38+,39+,40+,41+,42+,44+,45+/m1/s1

Standard InChI Key:  HFYGZSYNMMUSHT-AODPUEIUSA-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: 1293.53

Molecular Weight (Monoisotopic): 1292.6560

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