(S)-N-((S)-1-amino-1-oxo-3-phenylpropan-2-yl)-2-((2S,5S,8S,18S,21S,24S)-24-amino-12-(4-aminobutyl)-5-benzyl-18-(hydroxymethyl)-2,21-diisobutyl-8-methyl-4,7,10,14,17,20,23-heptaoxo-3,6,9,12,13,16,19,22-octaazapentacosanamido)-5-guanidinopentanamide

ID: ALA2031889

PubChem CID: 70683774

Max Phase: Preclinical

Molecular Formula: C53H86N16O11

Molecular Weight: 1123.37

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C53H86N16O11/c1-31(2)24-39(64-46(74)33(5)55)51(79)67-42(30-70)48(76)60-28-43(71)68-69(23-14-13-21-54)29-44(72)61-34(6)47(75)65-41(27-36-18-11-8-12-19-36)52(80)66-40(25-32(3)4)50(78)62-37(20-15-22-59-53(57)58)49(77)63-38(45(56)73)26-35-16-9-7-10-17-35/h7-12,16-19,31-34,37-42,70H,13-15,20-30,54-55H2,1-6H3,(H2,56,73)(H,60,76)(H,61,72)(H,62,78)(H,63,77)(H,64,74)(H,65,75)(H,66,80)(H,67,79)(H,68,71)(H4,57,58,59)/t33-,34-,37-,38-,39-,40-,41-,42-/m0/s1

Standard InChI Key:  AYFRIJYYRAVYRA-UIZYBZRTSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2031889

   (2S)-N-[(2S)-1-[[2-[2-(4-aminobutyl)-2-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan

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: 1123.37

Molecular Weight (Monoisotopic): 1122.6662

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. Laurencin M, Legrand B, Duval E, Henry J, Baudy-Floc'h M, Zatylny-Gaudin C, Bondon A..  (2012)  From a marine neuropeptide to antimicrobial pseudopeptides containing aza-β(3)-amino acids: structure and activity.,  55  (5): [PMID:22320306] [10.1021/jm2011595]

Source

Source(1):

• Scientific Literature