ID: ALA4792234

Max Phase: Preclinical

Molecular Formula: C61H94N20O13S

Molecular Weight: 1347.62

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](CC1CCCCC1)C(=O)O)[C@@H](C)O

Standard InChI:  InChI=1S/C61H94N20O13S/c1-33(82)49(57(92)76-42(22-13-27-71-61(67)68)52(87)79-46(58(93)94)29-36-16-7-4-8-17-36)81-56(91)47(32-95)80-53(88)43(23-24-48(62)84)75-55(90)45(30-37-31-72-39-19-10-9-18-38(37)39)78-54(89)44(28-35-14-5-3-6-15-35)77-51(86)41(21-12-26-70-60(65)66)74-50(85)40(73-34(2)83)20-11-25-69-59(63)64/h3,5-6,9-10,14-15,18-19,31,33,36,40-47,49,72,82,95H,4,7-8,11-13,16-17,20-30,32H2,1-2H3,(H2,62,84)(H,73,83)(H,74,85)(H,75,90)(H,76,92)(H,77,86)(H,78,89)(H,79,87)(H,80,88)(H,81,91)(H,93,94)(H4,63,64,69)(H4,65,66,70)(H4,67,68,71)/t33-,40+,41+,42+,43+,44+,45+,46+,47+,49+/m1/s1

Standard InChI Key:  OBZSTMDESBRSPR-HHNNQTEASA-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: 1347.62

Molecular Weight (Monoisotopic): 1346.7030

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