10-(4-Amino-butyl)-19-(2-amino-3-phenyl-propionylamino)-16-(4-hydroxy-benzyl)-7-(1-hydroxy-ethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaaza-cycloicosane-4-carboxylic acid (2-hydroxy-1-hydroxymethyl-propyl)-amide

ID: ALA265525

PubChem CID: 44303660

Max Phase: Preclinical

Molecular Formula: C49H66N10O11S2

Molecular Weight: 1035.26

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C[C@@H](O)[C@@H](CO)NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]([C@@H](C)O)C(=O)N1

Standard InChI: InChI=1S/C49H66N10O11S2/c1-27(61)39(24-60)56-48(69)41-26-72-71-25-40(57-43(64)34(51)20-29-10-4-3-5-11-29)47(68)54-37(21-30-15-17-32(63)18-16-30)45(66)55-38(22-31-23-52-35-13-7-6-12-33(31)35)46(67)53-36(14-8-9-19-50)44(65)59-42(28(2)62)49(70)58-41/h3-7,10-13,15-18,23,27-28,34,36-42,52,60-63H,8-9,14,19-22,24-26,50-51H2,1-2H3,(H,53,67)(H,54,68)(H,55,66)(H,56,69)(H,57,64)(H,58,70)(H,59,65)/t27-,28-,34-,36+,37+,38-,39-,40+,41-,42-/m1/s1

Standard InChI Key: LHCIROHUTQLZCZ-QZQWMJDASA-N

Molfile:

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M  END

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

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: 1035.26	Molecular Weight (Monoisotopic): 1034.4354	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. Achilefu S, Jimenez HN, Dorshow RB, Bugaj JE, Webb EG, Wilhelm RR, Rajagopalan R, Johler J, Erion JL.. (2002) Synthesis, in vitro receptor binding, and in vivo evaluation of fluorescein and carbocyanine peptide-based optical contrast agents., 45 (10): [PMID:11985468] [10.1021/jm010519l]

10-(4-Amino-butyl)-19-(2-amino-3-phenyl-propionylamino)-16-(4-hydroxy-benzyl)-7-(1-hydroxy-ethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaaza-cycloicosane-4-carboxylic acid (2-hydroxy-1-hydroxymethyl-propyl)-amide

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source