ID: ALA4763642

Max Phase: Preclinical

Molecular Formula: C59H92N20O13S

Molecular Weight: 1321.58

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](CCCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)(C)C)[C@@H](C)O

Standard InChI:  InChI=1S/C59H92N20O13S/c1-31(80)45(54(90)74-38(19-11-12-24-67-56(61)62)50(86)79-46(55(91)92)59(3,4)5)78-53(89)43(30-93)77-49(85)40(22-23-44(60)82)73-52(88)42(28-34-29-70-36-18-10-9-17-35(34)36)76-51(87)41(27-33-15-7-6-8-16-33)75-48(84)39(21-14-26-69-58(65)66)72-47(83)37(71-32(2)81)20-13-25-68-57(63)64/h6-10,15-18,29,31,37-43,45-46,70,80,93H,11-14,19-28,30H2,1-5H3,(H2,60,82)(H,71,81)(H,72,83)(H,73,88)(H,74,90)(H,75,84)(H,76,87)(H,77,85)(H,78,89)(H,79,86)(H,91,92)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t31-,37+,38+,39+,40+,41+,42+,43+,45+,46-/m1/s1

Standard InChI Key:  ZRZXCIYQCOHGMQ-SGZJGTLXSA-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: 1321.58

Molecular Weight (Monoisotopic): 1320.6873

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