(2S,5S,8S,11S,14S,17R)-2-((1H-imidazol-5-yl)methyl)-17-amino-1-((S)-2-carbamoylpyrrolidin-1-yl)-14-(3-guanidinopropyl)-5,8-bis(4-hydroxybenzyl)-11-isopropyl-1,4,7,10,13,16-hexaoxo-3,6,9,12,15-pentaazanonadecan-19-oic acid

ID: ALA4516768

Chembl Id: CHEMBL4516768

PubChem CID: 155540639

Max Phase: Preclinical

Molecular Formula: C44H61N13O11

Molecular Weight: 948.05

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](N)CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O

Standard InChI:  InChI=1S/C44H61N13O11/c1-23(2)36(56-39(64)30(5-3-15-50-44(47)48)52-38(63)29(45)20-35(60)61)42(67)54-32(18-25-9-13-28(59)14-10-25)40(65)53-31(17-24-7-11-27(58)12-8-24)41(66)55-33(19-26-21-49-22-51-26)43(68)57-16-4-6-34(57)37(46)62/h7-14,21-23,29-34,36,58-59H,3-6,15-20,45H2,1-2H3,(H2,46,62)(H,49,51)(H,52,63)(H,53,65)(H,54,67)(H,55,66)(H,56,64)(H,60,61)(H4,47,48,50)/t29-,30+,31+,32+,33+,34+,36+/m1/s1

Standard InChI Key:  CFEPMZMIVXUYTF-ZHRVNZTCSA-N

Alternative Forms

1. Parent:

   

   ALA4516768

   ---

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: 948.05

Molecular Weight (Monoisotopic): 947.4613

AlogP: -2.53

#Rotatable Bonds: 25

Polar Surface Area: 403.26

Molecular Species: ZWITTERION

HBA: 13

HBD: 14

#RO5 Violations: 3

HBA (Lipinski): 24

HBD (Lipinski): 17

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.84

CX Basic pKa: 11.46

CX LogP: -5.01

CX LogD: -5.64

Aromatic Rings: 3

Heavy Atoms: 68

QED Weighted: 0.02

Np Likeness Score: 0.08

References

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

Source

Source(1):

• Patent Bioactivity Data