2-{[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-carbonyl]-amino}-3-hydroxy-butyric acid

ID: ALA263620

PubChem CID: 44303690

Max Phase: Preclinical

Molecular Formula: C49H64N10O12S2

Molecular Weight: 1049.24

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  C[C@@H](O)[C@H](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)C(=O)O

Standard InChI:  InChI=1S/C49H64N10O12S2/c1-26(60)40-48(69)57-39(47(68)59-41(27(2)61)49(70)71)25-73-72-24-38(56-42(63)33(51)20-28-10-4-3-5-11-28)46(67)54-36(21-29-15-17-31(62)18-16-29)44(65)55-37(22-30-23-52-34-13-7-6-12-32(30)34)45(66)53-35(43(64)58-40)14-8-9-19-50/h3-7,10-13,15-18,23,26-27,33,35-41,52,60-62H,8-9,14,19-22,24-25,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,63)(H,57,69)(H,58,64)(H,59,68)(H,70,71)/t26-,27-,33-,35+,36+,37-,38+,39-,40-,41+/m1/s1

Standard InChI Key:  QGZGIBMEBJNHKH-QHOIYZQSSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA263620

   H-D-Phe-Cys(1)-Tyr-D-Trp-Lys-D-aThr-D-Cys(1)-Thr-OH

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: 1049.24

Molecular Weight (Monoisotopic): 1048.4147

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]

Source

Source(1):

• Scientific Literature