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

ID: ALA4583284

Chembl Id: CHEMBL4583284

PubChem CID: 155566196

Max Phase: Preclinical

Molecular Formula: C45H71N13O10

Molecular Weight: 954.14

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c(C)cc(O)cc1C)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/C45H71N13O10/c1-9-24(4)37(42(65)55-33(18-28-20-49-22-51-28)43(66)58-15-11-13-34(58)40(63)52-27(7)44(67)68)57-39(62)32(19-30-25(5)16-29(59)17-26(30)6)54-41(64)36(23(2)3)56-38(61)31(53-35(60)21-48-8)12-10-14-50-45(46)47/h16-17,20,22-24,27,31-34,36-37,48,59H,9-15,18-19,21H2,1-8H3,(H,49,51)(H,52,63)(H,53,60)(H,54,64)(H,55,65)(H,56,61)(H,57,62)(H,67,68)(H4,46,47,50)/t24-,27+,31-,32-,33-,34-,36-,37-/m0/s1

Standard InChI Key:  CWFPAGTYEVURHX-YOWOAZAYSA-N

Alternative Forms

1. Parent:

   

   ALA4583284

   ---

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: 954.14

Molecular Weight (Monoisotopic): 953.5447

AlogP: -1.29

#Rotatable Bonds: 26

Polar Surface Area: 355.05

Molecular Species: ZWITTERION

HBA: 12

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.80

CX Basic pKa: 11.51

CX LogP: -3.11

CX LogD: -4.10

Aromatic Rings: 2

Heavy Atoms: 68

QED Weighted: 0.03

Np Likeness Score: -0.06

References

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

Source

Source(1):

• Patent Bioactivity Data