2-((6S,12S,15S,18S,21S,23aS,28aR)-6,15,18-tribenzyl-21-(3-guanidinopropyl)-10-methyl-5,8,11,14,17,20,23,28-octaoxooctacosahydrodipyrrolo[1,2-a:1',2'-d][1,4,7,10,13,16,19,22]octaazacyclotetracosin-12-yl)acetamide

ID: ALA4785157

Chembl Id: CHEMBL4785157

PubChem CID: 162666162

Max Phase: Preclinical

Molecular Formula: C50H64N12O9

Molecular Weight: 977.14

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C1=O

Standard InChI:  InChI=1S/C50H64N12O9/c1-60-30-42(64)55-37(28-33-18-9-4-10-19-33)48(70)62-25-13-22-40(62)49(71)61-24-12-21-39(61)46(68)56-34(20-11-23-54-50(52)53)43(65)57-35(26-31-14-5-2-6-15-31)44(66)58-36(27-32-16-7-3-8-17-32)45(67)59-38(47(60)69)29-41(51)63/h2-10,14-19,34-40H,11-13,20-30H2,1H3,(H2,51,63)(H,55,64)(H,56,68)(H,57,65)(H,58,66)(H,59,67)(H4,52,53,54)/t34-,35-,36-,37-,38-,39-,40+/m0/s1

Standard InChI Key:  KRKOVWQTFADIDL-BUXPKPHFSA-N

Alternative Forms

1. Parent:

   

   ALA4785157

   ---

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: 977.14

Molecular Weight (Monoisotopic): 976.4919

AlogP: -1.27

#Rotatable Bonds: 12

Polar Surface Area: 311.42

Molecular Species: BASE

HBA: 10

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 21

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.54

CX Basic pKa: 11.39

CX LogP: -2.18

CX LogD: -3.89

Aromatic Rings: 3

Heavy Atoms: 71

QED Weighted: 0.06

Np Likeness Score: 0.39

References

1. Ericson MD,Freeman KT,Haskell-Luevano C.  (2020)  Peptoid NPhe in AGRP-Based c[Pro-Arg-Phe-Phe-Xxx-Ala-Phe-DPro] Scaffolds Maintain Mouse MC4R Antagonist Potency.,  11  (10): [PMID:33062177] [10.1021/acsmedchemlett.9b00641]

Source

Source(1):

• Scientific Literature