(3R,9S,12S,15S,18S,21S,24R,27S)-15-Aminomethyl-9,18,21-tribenzyl-24-mercaptomethyl-12-methyl-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0(3,7)]triacontan-2,8,11,14,17,20,23,26-octaone

ID: ALA4541505

Chembl Id: CHEMBL4541505

PubChem CID: 155551202

Max Phase: Preclinical

Molecular Formula: C46H57N9O8S

Molecular Weight: 896.08

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](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O

Standard InChI:  InChI=1S/C46H57N9O8S/c1-28-39(56)51-34(25-31-17-9-4-10-18-31)45(62)55-22-12-20-38(55)46(63)54-21-11-19-37(54)44(61)53-36(27-64)43(60)50-32(23-29-13-5-2-6-14-29)40(57)49-33(24-30-15-7-3-8-16-30)41(58)52-35(26-47)42(59)48-28/h2-10,13-18,28,32-38,64H,11-12,19-27,47H2,1H3,(H,48,59)(H,49,57)(H,50,60)(H,51,56)(H,52,58)(H,53,61)/t28-,32-,33-,34-,35-,36-,37-,38+/m0/s1

Standard InChI Key:  DKTHXDHZNKFNNS-PLUWKHBFSA-N

Alternative Forms

1. Parent:

   

   ALA4541505

   ---

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: 896.08

Molecular Weight (Monoisotopic): 895.4051

AlogP: -0.47

#Rotatable Bonds: 8

Polar Surface Area: 241.24

Molecular Species: NEUTRAL

HBA: 10

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.95

CX Basic pKa: 8.08

CX LogP: 0.03

CX LogD: -0.65

Aromatic Rings: 3

Heavy Atoms: 64

QED Weighted: 0.14

Np Likeness Score: 0.57

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