(4R,7S,10S,16S,19R)-19-[[2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-7-benzyl-16-(1H-imidazol-4-ylmethyl)-10-isobutyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxylic acid

ID: ALA4797844

PubChem CID: 162675274

Max Phase: Preclinical

Molecular Formula: C64H86N14O15S2

Molecular Weight: 1355.61

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC1=O

Standard InChI: InChI=1S/C64H86N14O15S2/c1-6-36(4)53(76-62(90)54(37(5)79)77-55(83)43(65)25-38-14-9-7-10-15-38)61(89)74-47(27-40-19-21-42(80)22-20-40)63(91)78-23-13-18-50(78)60(88)68-31-52(82)71-48-32-94-95-33-49(64(92)93)75-58(86)45(26-39-16-11-8-12-17-39)72-57(85)44(24-35(2)3)70-51(81)30-67-56(84)46(73-59(48)87)28-41-29-66-34-69-41/h7-12,14-17,19-22,29,34-37,43-50,53-54,79-80H,6,13,18,23-28,30-33,65H2,1-5H3,(H,66,69)(H,67,84)(H,68,88)(H,70,81)(H,71,82)(H,72,85)(H,73,87)(H,74,89)(H,75,86)(H,76,90)(H,77,83)(H,92,93)/t36-,37-,43-,44-,45-,46-,47-,48-,49-,50-,53-,54-/m0/s1

Standard InChI Key: AOXQATRWTOASQM-BGGQUWMZSA-N

Molfile:

 
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M  END

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1355.61	Molecular Weight (Monoisotopic): 1354.5839	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. Schmidt CA,Wilson DT,Cooke I,Potriquet J,Tungatt K,Muruganandah V,Boote C,Kuek F,Miles JJ,Kupz A,Ryan S,Loukas A,Bansal PS,Takjoo R,Miller DJ,Peigneur S,Tytgat J,Daly NL. (2020) Identification and Characterization of a Peptide from the Stony Coral Heliofungia actiniformis., 83 (11): [PMID:33166137] [10.1021/acs.jnatprod.0c00981]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source