(2S)-2-[[(4R,7S,10S,13R)-13-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxy-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(2-thienyl)propanoyl]amino]-7,10-dibenzyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-5-guanidino-pentanoic acid

ID: ALA5274916

Max Phase: Preclinical

Molecular Formula: C61H88N20O13S3

Molecular Weight: 1405.70

Names and Identifiers

Canonical SMILES:  N=C(N)NCCC[C@@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O

Standard InChI:  InChI=1S/C61H88N20O13S3/c62-38(17-7-21-69-59(63)64)49(84)74-39(18-8-22-70-60(65)66)56(91)80-24-10-20-46(80)57(92)81-31-36(82)28-47(81)55(90)72-30-48(83)73-43(29-37-16-11-25-95-37)52(87)79-45-33-97-96-32-44(53(88)75-40(58(93)94)19-9-23-71-61(67)68)78-51(86)42(27-35-14-5-2-6-15-35)76-50(85)41(77-54(45)89)26-34-12-3-1-4-13-34/h1-6,11-16,25,36,38-47,82H,7-10,17-24,26-33,62H2,(H,72,90)(H,73,83)(H,74,84)(H,75,88)(H,76,85)(H,77,89)(H,78,86)(H,79,87)(H,93,94)(H4,63,64,69)(H4,65,66,70)(H4,67,68,71)/t36-,38-,39+,40+,41+,42+,43+,44+,45+,46+,47+/m1/s1

Standard InChI Key:  QRPRDXXCSGEGJN-OXSNBEAZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5274916

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1405.70

Molecular Weight (Monoisotopic): 1404.6002

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. Van der Poorten O, Knuhtsen A, Sejer Pedersen D, Ballet S, Tourwé D..  (2016)  Side Chain Cyclized Aromatic Amino Acids: Great Tools as Local Constraints in Peptide and Peptidomimetic Design.,  59  (24): [PMID:27690430] [10.1021/acs.jmedchem.6b01029]

Source

Source(1):

• Scientific Literature