ID: ALA4791418

Max Phase: Preclinical

Molecular Formula: C58H90N20O13S

Molecular Weight: 1307.55

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)[C@@H](C)O)C(=O)O

Standard InChI:  InChI=1S/C58H90N20O13S/c1-5-30(2)45(55(90)91)77-50(85)39(20-13-25-68-58(64)65)73-54(89)46(31(3)79)78-53(88)43(29-92)76-49(84)40(21-22-44(59)81)72-52(87)42(27-34-28-69-36-17-10-9-16-35(34)36)75-51(86)41(26-33-14-7-6-8-15-33)74-48(83)38(19-12-24-67-57(62)63)71-47(82)37(70-32(4)80)18-11-23-66-56(60)61/h6-10,14-17,28,30-31,37-43,45-46,69,79,92H,5,11-13,18-27,29H2,1-4H3,(H2,59,81)(H,70,80)(H,71,82)(H,72,87)(H,73,89)(H,74,83)(H,75,86)(H,76,84)(H,77,85)(H,78,88)(H,90,91)(H4,60,61,66)(H4,62,63,67)(H4,64,65,68)/t30-,31+,37-,38-,39-,40-,41-,42-,43-,45-,46-/m0/s1

Standard InChI Key:  ITOGHQZMHIZULY-AWUYFMCKSA-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: 1307.55

Molecular Weight (Monoisotopic): 1306.6717

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