(S)-6-amino-N-((6S,9S,16S)-1-amino-6-(3-guanidinopropyl)-9-isobutyl-3,13-bis(naphthalen-2-ylmethyl)-1,5,8,11,15-pentaoxo-3,4,7,10,13,14-hexaazaheptadecan-16-yl)-2-(2-((S)-2-((S)-2-((S)-2-aminopropanamido)-4-methylpentanamido)-3-hydroxypropanamido)acetamido)hexanamide

ID: ALA2031892

PubChem CID: 56964695

Max Phase: Preclinical

Molecular Formula: C61H91N17O11

Molecular Weight: 1238.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)CN(Cc1ccc2ccccc2c1)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NN(CC(N)=O)Cc1ccc2ccccc2c1

Standard InChI:  InChI=1S/C61H91N17O11/c1-36(2)26-48(58(87)72-47(19-13-25-67-61(65)66)60(89)76-77(33-51(64)80)31-40-20-22-42-14-7-9-16-44(42)28-40)71-53(82)34-78(32-41-21-23-43-15-8-10-17-45(43)29-41)75-55(84)39(6)69-57(86)46(18-11-12-24-62)70-52(81)30-68-56(85)50(35-79)74-59(88)49(27-37(3)4)73-54(83)38(5)63/h7-10,14-17,20-23,28-29,36-39,46-50,79H,11-13,18-19,24-27,30-35,62-63H2,1-6H3,(H2,64,80)(H,68,85)(H,69,86)(H,70,81)(H,71,82)(H,72,87)(H,73,83)(H,74,88)(H,75,84)(H,76,89)(H4,65,66,67)/t38-,39-,46-,47-,48-,49-,50-/m0/s1

Standard InChI Key:  GDFWNMDJNVLKBZ-FWJBCLQGSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2031892

   (2S)-6-amino-N-[(2S)-1-[2-[2-[[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-(naphthalen-2-ylmethyl)hydrazinyl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-(naphthalen-2-ylmethyl)hydrazinyl]-1-oxopropan-2

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: 1238.51

Molecular Weight (Monoisotopic): 1237.7084

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