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

ID: ALA4533618

Chembl Id: CHEMBL4533618

PubChem CID: 155547428

Max Phase: Preclinical

Molecular Formula: C43H66ClN13O10

Molecular Weight: 960.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)c(Cl)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/C43H66ClN13O10/c1-7-23(4)35(40(64)54-30(18-26-19-48-21-50-26)41(65)57-15-9-11-31(57)38(62)51-24(5)42(66)67)56-37(61)29(17-25-12-13-32(58)27(44)16-25)53-39(63)34(22(2)3)55-36(60)28(52-33(59)20-47-6)10-8-14-49-43(45)46/h12-13,16,19,21-24,28-31,34-35,47,58H,7-11,14-15,17-18,20H2,1-6H3,(H,48,50)(H,51,62)(H,52,59)(H,53,63)(H,54,64)(H,55,60)(H,56,61)(H,66,67)(H4,45,46,49)/t23-,24+,28-,29-,30-,31-,34-,35-/m0/s1

Standard InChI Key:  YVADPUXMVIIKCZ-RKMSMNQNSA-N

Alternative Forms

1. Parent:

   

   ALA4533618

   ---

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: 960.53

Molecular Weight (Monoisotopic): 959.4744

AlogP: -1.26

#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: 11.43

CX LogP: -4.29

CX LogD: -4.63

Aromatic Rings: 2

Heavy Atoms: 67

QED Weighted: 0.03

Np Likeness Score: -0.15

References

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

Source

Source(1):

• Patent Bioactivity Data