ID: ALA4752382

Max Phase: Preclinical

Molecular Formula: C54H98N24O11

Molecular Weight: 1259.53

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O

Standard InChI:  InChI=1S/C54H98N24O11/c1-30(70-44(83)34(71-32(3)80)19-11-25-66-51(58)59)43(82)72-37(20-12-26-67-52(60)61)48(87)77-40(29-33-15-5-4-6-16-33)50(89)76-38(21-13-27-68-53(62)63)47(86)74-35(17-7-9-23-55)45(84)73-36(18-8-10-24-56)46(85)75-39(22-14-28-69-54(64)65)49(88)78-41(31(2)79)42(57)81/h4-6,15-16,30-31,34-41,79H,7-14,17-29,55-56H2,1-3H3,(H2,57,81)(H,70,83)(H,71,80)(H,72,82)(H,73,84)(H,74,86)(H,75,85)(H,76,89)(H,77,87)(H,78,88)(H4,58,59,66)(H4,60,61,67)(H4,62,63,68)(H4,64,65,69)/t30-,31+,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1

Standard InChI Key:  NPEJVWKBLYRDOM-DBQPWCSESA-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: 1259.53

Molecular Weight (Monoisotopic): 1258.7847

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. Lewandowska-Goch MA,Kwiatkowska A,Łepek T,Ly K,Navals P,Gagnon H,Dory YL,Prahl A,Day R.  (2021)  Design and Structure-Activity Relationship of a Potent Furin Inhibitor Derived from Influenza Hemagglutinin.,  12  (3): [PMID:33738063] [10.1021/acsmedchemlett.0c00386]

Source

Source(1):

• Scientific Literature