1-(3-((6S,12S,15S,18S,21S,23aS,28aR)-12-(aminomethyl)-6,15,18-tribenzyl-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-21-yl)propyl)guanidine

ID: ALA4743564

Chembl Id: CHEMBL4743564

PubChem CID: 162647356

Max Phase: Preclinical

Molecular Formula: C49H64N12O8

Molecular Weight: 949.13

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](CN)C1=O

Standard InChI:  InChI=1S/C49H64N12O8/c1-59-30-41(62)54-37(28-33-18-9-4-10-19-33)47(68)61-25-13-22-40(61)48(69)60-24-12-21-39(60)45(66)55-34(20-11-23-53-49(51)52)42(63)56-35(26-31-14-5-2-6-15-31)43(64)57-36(27-32-16-7-3-8-17-32)44(65)58-38(29-50)46(59)67/h2-10,14-19,34-40H,11-13,20-30,50H2,1H3,(H,54,62)(H,55,66)(H,56,63)(H,57,64)(H,58,65)(H4,51,52,53)/t34-,35-,36-,37-,38-,39-,40+/m0/s1

Standard InChI Key:  OYZSBZSOEVDVQW-BUXPKPHFSA-N

Alternative Forms

1. Parent:

   

   ALA4743564

   ---

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: 949.13

Molecular Weight (Monoisotopic): 948.4970

AlogP: -1.19

#Rotatable Bonds: 11

Polar Surface Area: 294.35

Molecular Species: BASE

HBA: 10

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 20

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.58

CX Basic pKa: 11.41

CX LogP: -1.90

CX LogD: -4.36

Aromatic Rings: 3

Heavy Atoms: 69

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