2-[[(2S,3aS,6aS)-1-[(3R)-2-[(2S)-2-[[(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]-3-hydroxy-propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]amino]-5-guanidino-pentanoic acid

ID: ALA5274928

Max Phase: Preclinical

Molecular Formula: C58H87N19O13S

Molecular Weight: 1290.52

Names and Identifiers

Canonical SMILES:  N=C(N)NCCCC(NC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](N)CCCNC(=N)N)C(=O)O

Standard InChI:  InChI=1S/C58H87N19O13S/c59-36(13-4-18-66-56(60)61)47(81)71-37(14-5-19-67-57(62)63)51(85)74-21-7-17-42(74)53(87)76-29-34(79)25-43(76)49(83)69-27-46(80)70-39(26-35-12-8-22-91-35)48(82)73-40(30-78)52(86)75-28-33-10-2-1-9-31(33)23-45(75)54(88)77-41-16-3-11-32(41)24-44(77)50(84)72-38(55(89)90)15-6-20-68-58(64)65/h1-2,8-10,12,22,32,34,36-45,78-79H,3-7,11,13-21,23-30,59H2,(H,69,83)(H,70,80)(H,71,81)(H,72,84)(H,73,82)(H,89,90)(H4,60,61,66)(H4,62,63,67)(H4,64,65,68)/t32-,34+,36+,37-,38?,39-,40-,41-,42-,43-,44-,45+/m0/s1

Standard InChI Key:  TZXGWOFUQYJXKR-YAAJFYFJSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5274928

   ---

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: 1290.52

Molecular Weight (Monoisotopic): 1289.6451

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