ID: ALA4793978

Max Phase: Preclinical

Molecular Formula: C51H100N24O11

Molecular Weight: 1225.52

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(C)=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/C51H100N24O11/c1-6-27(2)37(74-45(84)35(19-13-25-65-50(59)60)69-40(79)28(3)67-41(80)31(68-30(5)77)17-11-23-63-48(55)56)47(86)73-34(18-12-24-64-49(57)58)44(83)71-32(15-7-9-21-52)42(81)70-33(16-8-10-22-53)43(82)72-36(20-14-26-66-51(61)62)46(85)75-38(29(4)76)39(54)78/h27-29,31-38,76H,6-26,52-53H2,1-5H3,(H2,54,78)(H,67,80)(H,68,77)(H,69,79)(H,70,81)(H,71,83)(H,72,82)(H,73,86)(H,74,84)(H,75,85)(H4,55,56,63)(H4,57,58,64)(H4,59,60,65)(H4,61,62,66)/t27-,28-,29+,31-,32-,33-,34-,35-,36-,37-,38-/m0/s1

Standard InChI Key:  FCDZHZRHZBICBQ-NGBPWGJFSA-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: 1225.52

Molecular Weight (Monoisotopic): 1224.8003

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