N-{3-[(3R,9S,12S,15S,18S,21S,24S,27S)-15-Aminomethyl-9,18-dibenzyl-21-(4-hydroxy-benzyl)-12-methyl-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0(3,7)]triacont-24-yl]propyl}guanidine

ID: ALA4566163

Chembl Id: CHEMBL4566163

PubChem CID: 155561116

Max Phase: Preclinical

Molecular Formula: C49H64N12O9

Molecular Weight: 965.13

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](Cc2ccc(O)cc2)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/C49H64N12O9/c1-29-41(63)58-37(27-31-13-6-3-7-14-31)47(69)61-24-10-17-40(61)48(70)60-23-9-16-39(60)46(68)55-34(15-8-22-53-49(51)52)42(64)56-36(26-32-18-20-33(62)21-19-32)43(65)57-35(25-30-11-4-2-5-12-30)44(66)59-38(28-50)45(67)54-29/h2-7,11-14,18-21,29,34-40,62H,8-10,15-17,22-28,50H2,1H3,(H,54,67)(H,55,68)(H,56,64)(H,57,65)(H,58,63)(H,59,66)(H4,51,52,53)/t29-,34-,35-,36-,37-,38-,39-,40+/m0/s1

Standard InChI Key:  IABIXDUXGHDRKJ-MZPDUBGKSA-N

Alternative Forms

1. Parent:

   

   ALA4566163

   ---

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: 965.13

Molecular Weight (Monoisotopic): 964.4919

AlogP: -1.43

#Rotatable Bonds: 11

Polar Surface Area: 323.37

Molecular Species: BASE

HBA: 11

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.50

CX Basic pKa: 11.39

CX LogP: -1.63

CX LogD: -4.05

Aromatic Rings: 3

Heavy Atoms: 70

QED Weighted: 0.06

Np Likeness Score: 0.58

References

1. Koerperich ZM, Ericson MD, Freeman KT, Speth RC, Pogozheva ID, Mosberg HI, Haskell-Luevano C..  (2020)  Incorporation of Agouti-Related Protein (AgRP) Human Single Nucleotide Polymorphisms (SNPs) in the AgRP-Derived Macrocyclic Scaffold c[Pro-Arg-Phe-Phe-Asn-Ala-Phe-dPro] Decreases Melanocortin-4 Receptor Antagonist Potency and Results in the Discovery of Melanocortin-5 Receptor Antagonists.,  63  (5): [PMID:31845801] [10.1021/acs.jmedchem.9b00860]

Source

Source(1):

• Scientific Literature