1-(3-((9S,12S,15S,18S,21S,23aS,28aR)-12-(aminomethyl)-7,15,18-tribenzyl-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-21-yl)propyl)guanidine

ID: ALA4753150

Chembl Id: CHEMBL4753150

PubChem CID: 162653604

Max Phase: Preclinical

Molecular Formula: C49H64N12O8

Molecular Weight: 949.13

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)CN(Cc2ccccc2)C1=O

Standard InChI:  InChI=1S/C49H64N12O8/c1-31-47(68)59(29-34-18-9-4-10-19-34)30-41(62)60-24-13-22-40(60)48(69)61-25-12-21-39(61)46(67)55-35(20-11-23-53-49(51)52)42(63)56-36(26-32-14-5-2-6-15-32)43(64)57-37(27-33-16-7-3-8-17-33)44(65)58-38(28-50)45(66)54-31/h2-10,14-19,31,35-40H,11-13,20-30,50H2,1H3,(H,54,66)(H,55,67)(H,56,63)(H,57,64)(H,58,65)(H4,51,52,53)/t31-,35-,36-,37-,38-,39-,40+/m0/s1

Standard InChI Key:  YCLJTMLYPHXJPM-NETOACFBSA-N

Alternative Forms

1. Parent:

   

   ALA4753150

   ---

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: -0.84

#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: 11.42

CX LogP: -1.83

CX LogD: -4.29

Aromatic Rings: 3

Heavy Atoms: 69

QED Weighted: 0.06

Np Likeness Score: 0.26

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