2-((6S,9S,12S,18S,21S,23aS,28aR)-6,16,18-tribenzyl-21-(3-guanidinopropyl)-9-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: ALA4740561

Chembl Id: CHEMBL4740561

PubChem CID: 162645080

Max Phase: Preclinical

Molecular Formula: C50H64N12O9

Molecular Weight: 977.14

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CN(Cc2ccccc2)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O

Standard InChI:  InChI=1S/C50H64N12O9/c1-31-43(65)58-38(27-33-16-7-3-8-17-33)48(70)62-25-13-22-40(62)49(71)61-24-12-21-39(61)46(68)57-35(20-11-23-54-50(52)53)44(66)59-37(26-32-14-5-2-6-15-32)47(69)60(29-34-18-9-4-10-19-34)30-42(64)56-36(28-41(51)63)45(67)55-31/h2-10,14-19,31,35-40H,11-13,20-30H2,1H3,(H2,51,63)(H,55,67)(H,56,64)(H,57,68)(H,58,65)(H,59,66)(H4,52,53,54)/t31-,35-,36-,37-,38-,39-,40+/m0/s1

Standard InChI Key:  PTAWHKBYGNKZHT-NETOACFBSA-N

Alternative Forms

1. Parent:

   

   ALA4740561

   ---

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: -0.92

#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: 11.55

CX Basic pKa: 11.39

CX LogP: -2.12

CX LogD: -3.82

Aromatic Rings: 3

Heavy Atoms: 71

QED Weighted: 0.06

Np Likeness Score: 0.44

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