(S)-N-((S)-1-((S)-1-((S)-1-amino-4-methyl-1-oxopentan-2-ylamino)-1-oxopropan-2-ylamino)-4-methyl-1-oxopentan-2-yl)-1-((S)-5-guanidino-2-((S)-3-methyl-2-((S)-4-methyl-2-stearamidopentanamido)butanamido)pentanoyl)pyrrolidine-2-carboxamide

ID: ALA3763996

Chembl Id: CHEMBL3763996

PubChem CID: 127038186

Max Phase: Preclinical

Molecular Formula: C55H103N11O8

Molecular Weight: 1046.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C

Standard InChI:  InChI=1S/C55H103N11O8/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-46(67)61-43(34-37(4)5)51(71)65-47(39(8)9)53(73)62-41(28-26-31-59-55(57)58)54(74)66-32-27-29-45(66)52(72)64-44(35-38(6)7)50(70)60-40(10)49(69)63-42(48(56)68)33-36(2)3/h36-45,47H,11-35H2,1-10H3,(H2,56,68)(H,60,70)(H,61,67)(H,62,73)(H,63,69)(H,64,72)(H,65,71)(H4,57,58,59)/t40-,41-,42-,43-,44-,45-,47-/m0/s1

Standard InChI Key:  ZAOHMKVHQUTTNY-OGDTWMOTSA-N

Alternative Forms

1. Parent:

   

   ALA3763996

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1046.50

Molecular Weight (Monoisotopic): 1045.7991

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. Matsubara T, Onishi A, Yamaguchi D, Sato T..  (2016)  Heptapeptide ligands against receptor-binding sites of influenza hemagglutinin toward anti-influenza therapy.,  24  (5): [PMID:26833245] [10.1016/j.bmc.2016.01.039]

Source

Source(1):

• Scientific Literature