ID: ALA4800168

Max Phase: Preclinical

Molecular Formula: C60H89F3N18O14S

Molecular Weight: 1375.54

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

Standard InChI:  InChI=1S/C60H89F3N18O14S/c1-31(82)45(54(92)76-38(19-11-12-24-69-56(95)60(61,62)63)50(88)81-46(55(93)94)59(3,4)5)80-53(91)43(30-96)79-49(87)40(22-23-44(64)84)75-52(90)42(28-34-29-72-36-18-10-9-17-35(34)36)78-51(89)41(27-33-15-7-6-8-16-33)77-48(86)39(21-14-26-71-58(67)68)74-47(85)37(73-32(2)83)20-13-25-70-57(65)66/h6-10,15-18,29,31,37-43,45-46,72,82,96H,11-14,19-28,30H2,1-5H3,(H2,64,84)(H,69,95)(H,73,83)(H,74,85)(H,75,90)(H,76,92)(H,77,86)(H,78,89)(H,79,87)(H,80,91)(H,81,88)(H,93,94)(H4,65,66,70)(H4,67,68,71)/t31-,37+,38+,39+,40+,41+,42+,43+,45+,46-/m1/s1

Standard InChI Key:  WUCMBXGZXKCIND-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: 1375.54

Molecular Weight (Monoisotopic): 1374.6478

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