N-[(1S)-1-{[(1S,2R)-1-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-5-amino-1-carbamoylpentyl]carbamoyl}pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-4-carbamimidamidobutyl]octadecanamide

ID: ALA1084460

PubChem CID: 46833971

Max Phase: Preclinical

Molecular Formula: C55H100N14O9S

Molecular Weight: 1133.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O

Standard InChI:  InChI=1S/C55H100N14O9S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-45(71)63-41(26-23-31-61-55(58)59)49(73)68-47(38(4)70)53(77)65-42(29-33-79-5)50(74)67-46(37(2)3)52(76)66-43(34-39-35-60-36-62-39)54(78)69-32-24-27-44(69)51(75)64-40(48(57)72)25-21-22-30-56/h35-38,40-44,46-47,70H,6-34,56H2,1-5H3,(H2,57,72)(H,60,62)(H,63,71)(H,64,75)(H,65,77)(H,66,76)(H,67,74)(H,68,73)(H4,58,59,61)/t38-,40+,41+,42+,43+,44+,46+,47+/m1/s1

Standard InChI Key:  HIQKRPRXTWZMDN-JMUFHOGXSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1084460

   stearoyl-Arg-Thr-Met-Val-His-Pro-Lys-NH2

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: 1133.56

Molecular Weight (Monoisotopic): 1132.7518

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, Saito T, Shimada A, Inoue H, Taki T, Nagata K, Okahata Y, Sato T..  (2010)  Sialic acid-mimic peptides as hemagglutinin inhibitors for anti-influenza therapy.,  53  (11): [PMID:20476787] [10.1021/jm1002183]

Source

Source(1):

• Scientific Literature