(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoic acid

ID: ALA4848198

PubChem CID: 164615482

Max Phase: Preclinical

Molecular Formula: C67H108N18O21S2

Molecular Weight: 1565.84

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(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@@H](C)O

Standard InChI: InChI=1S/C67H108N18O21S2/c1-31(2)20-43(59(98)73-34(7)56(95)77-42(55(70)94)24-53(92)93)78-57(96)41(17-18-51(69)90)76-61(100)44(21-32(3)4)79-62(101)46(23-37-25-72-39-15-11-10-14-38(37)39)81-65(104)50(30-108)84-67(106)54(35(8)88)85-58(97)40(16-12-13-19-68)75-60(99)45(22-33(5)6)80-64(103)48(28-87)82-66(105)49(29-107)83-63(102)47(27-86)74-52(91)26-71-36(9)89/h10-11,14-15,25,31-35,40-50,54,72,86-88,107-108H,12-13,16-24,26-30,68H2,1-9H3,(H2,69,90)(H2,70,94)(H,71,89)(H,73,98)(H,74,91)(H,75,99)(H,76,100)(H,77,95)(H,78,96)(H,79,101)(H,80,103)(H,81,104)(H,82,105)(H,83,102)(H,84,106)(H,85,97)(H,92,93)/t34-,35+,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,54-/m0/s1

Standard InChI Key: OBHVCHMUTITNOT-XFTXAWHPSA-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: 1565.84	Molecular Weight (Monoisotopic): 1564.7378	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: ┄

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source

1. (2015) Antagonistic peptides for frizzled-1 and frizzled-2,
2. (2013) Antagonistic peptides for frizzled-1 and frizzled-2,