(R)-2-((S)-1-((6S,9S,12S,15S,18S)-18-((1H-imidazol-5-yl)methyl)-15-sec-butyl-6-(3-guanidinopropyl)-12-(4-hydroxy-3,5-dinitrobenzyl)-9-isopropyl-4,7,10,13,16-pentaoxo-2,5,8,11,14,17-hexaazanonadecane)pyrrolidine-2-carboxamido)propanoic acid

ID: ALA4559421

Chembl Id: CHEMBL4559421

PubChem CID: 155558003

Max Phase: Preclinical

Molecular Formula: C43H65N15O14

Molecular Weight: 1016.08

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O

Standard InChI:  InChI=1S/C43H65N15O14/c1-7-22(4)34(40(65)53-28(17-25-18-47-20-49-25)41(66)56-13-9-11-29(56)38(63)50-23(5)42(67)68)55-37(62)27(14-24-15-30(57(69)70)35(60)31(16-24)58(71)72)52-39(64)33(21(2)3)54-36(61)26(51-32(59)19-46-6)10-8-12-48-43(44)45/h15-16,18,20-23,26-29,33-34,46,60H,7-14,17,19H2,1-6H3,(H,47,49)(H,50,63)(H,51,59)(H,52,64)(H,53,65)(H,54,61)(H,55,62)(H,67,68)(H4,44,45,48)/t22-,23+,26-,27-,28-,29-,33-,34-/m0/s1

Standard InChI Key:  BHACHSPUZLQUAM-LUQQSYEESA-N

Alternative Forms

1. Parent:

   

   ALA4559421

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1016.08

Molecular Weight (Monoisotopic): 1015.4835

AlogP:

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HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

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Np Likeness Score:

References

1.  (2013)  beta-arrestin effectors and compositions and methods of use thereof, 

Source

Source(1):

• Patent Bioactivity Data