ID: ALA4777388

Max Phase: Preclinical

Molecular Formula: C74H113N23O14S3

Molecular Weight: 1645.07

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@@H](CS)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N1CCCC[C@H]1C(=O)N[C@H](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)[C@@H](C)O)C(C)(C)S

Standard InChI:  InChI=1S/C74H113N23O14S3/c1-39(98)55(65(107)91-49(24-17-32-86-72(81)82)61(103)96-57(68(110)111)73(3,4)5)94-66(108)56(74(6,7)113)95-64(106)53-25-12-13-33-97(53)67(109)51(36-44-38-114-54-26-11-10-20-45(44)54)93-62(104)50(35-41-27-28-42-18-8-9-19-43(42)34-41)92-60(102)48(23-16-31-85-71(79)80)89-58(100)46(21-14-29-83-69(75)76)88-59(101)47(22-15-30-84-70(77)78)90-63(105)52(37-112)87-40(2)99/h8-11,18-20,26-28,34,38-39,46-53,55-57,98,112-113H,12-17,21-25,29-33,35-37H2,1-7H3,(H,87,99)(H,88,101)(H,89,100)(H,90,105)(H,91,107)(H,92,102)(H,93,104)(H,94,108)(H,95,106)(H,96,103)(H,110,111)(H4,75,76,83)(H4,77,78,84)(H4,79,80,85)(H4,81,82,86)/t39-,46+,47-,48+,49+,50+,51+,52+,53+,55+,56-,57-/m1/s1

Standard InChI Key:  UKVWVEOVBSSJJF-ZMHOLRAJSA-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: 1645.07

Molecular Weight (Monoisotopic): 1643.7999

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