ID: ALA4785628

Max Phase: Preclinical

Molecular Formula: C49H95N25O12

Molecular Weight: 1226.46

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](CC(N)=O)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/C49H95N25O12/c1-25(66-39(80)28(67-27(3)76)14-8-20-62-46(54)55)38(79)68-31(15-9-21-63-47(56)57)43(84)73-34(24-35(52)77)45(86)72-32(16-10-22-64-48(58)59)42(83)70-29(12-4-6-18-50)40(81)69-30(13-5-7-19-51)41(82)71-33(17-11-23-65-49(60)61)44(85)74-36(26(2)75)37(53)78/h25-26,28-34,36,75H,4-24,50-51H2,1-3H3,(H2,52,77)(H2,53,78)(H,66,80)(H,67,76)(H,68,79)(H,69,81)(H,70,83)(H,71,82)(H,72,86)(H,73,84)(H,74,85)(H4,54,55,62)(H4,56,57,63)(H4,58,59,64)(H4,60,61,65)/t25-,26+,28-,29-,30-,31-,32-,33-,34-,36-/m0/s1

Standard InChI Key:  IJIHRTZHINQMRH-UXTPEBOCSA-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: 1226.46

Molecular Weight (Monoisotopic): 1225.7592

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