(S)-6-amino-N-((6S,9S,12S,15S)-1-amino-6-((S)-1-amino-1-oxo-3-phenylpropan-2-ylcarbamoyl)-12-benzyl-1-imino-9-isobutyl-8,11,14-trioxo-2,7,10,13-tetraazahexadecan-15-yl)-2-(2-((S)-2-((S)-2-((S)-2-aminopropanamido)-4-methylpentanamido)-3-hydroxypropanamido)acetamido)hexanamide

ID: ALA2031888

PubChem CID: 70688039

Max Phase: Preclinical

Molecular Formula: C53H85N15O11

Molecular Weight: 1108.36

Molecule Type: Protein

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)N[C@@H](CCCCN)C(=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/C53H85N15O11/c1-30(2)24-39(65-45(72)32(5)55)51(78)68-42(29-69)47(74)60-28-43(70)62-36(20-13-14-22-54)48(75)61-33(6)46(73)66-41(27-35-18-11-8-12-19-35)52(79)67-40(25-31(3)4)50(77)63-37(21-15-23-59-53(57)58)49(76)64-38(44(56)71)26-34-16-9-7-10-17-34/h7-12,16-19,30-33,36-42,69H,13-15,20-29,54-55H2,1-6H3,(H2,56,71)(H,60,74)(H,61,75)(H,62,70)(H,63,77)(H,64,76)(H,65,72)(H,66,73)(H,67,79)(H,68,78)(H4,57,58,59)/t32-,33-,36-,37-,38-,39-,40-,41-,42-/m0/s1

Standard InChI Key:  ZBBYXRWOCWKEON-RCWXPUQQSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2031888

   H-Ala-Leu-Ser-Gly-Lys-Ala-Phe-Leu-Arg-Phe-NH2

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1108.36

Molecular Weight (Monoisotopic): 1107.6553

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