(2S)-2-[[2-[(3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetyl]amino]-5-guanidino-pentanoic acid

ID: ALA5279008

Max Phase: Preclinical

Molecular Formula: C47H67N15O11S

Molecular Weight: 1050.21

Names and Identifiers

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)CN1C(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCCNC(=N)N)CSc2ccccc21)C(=O)O

Standard InChI:  InChI=1S/C47H67N15O11S/c48-28(12-6-18-53-46(49)50)42(69)61-21-9-16-35(61)44(71)60-20-8-15-34(60)41(68)55-23-37(64)57-30(22-27-10-2-1-3-11-27)39(66)58-31(25-63)40(67)59-32-26-74-36-17-5-4-14-33(36)62(43(32)70)24-38(65)56-29(45(72)73)13-7-19-54-47(51)52/h1-5,10-11,14,17,28-32,34-35,63H,6-9,12-13,15-16,18-26,48H2,(H,55,68)(H,56,65)(H,57,64)(H,58,66)(H,59,67)(H,72,73)(H4,49,50,53)(H4,51,52,54)/t28-,29-,30-,31-,32+,34-,35-/m0/s1

Standard InChI Key:  ZROUJGDEBTYVNO-SDSNQROBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5279008

   ---

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: 1050.21

Molecular Weight (Monoisotopic): 1049.4865

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