(3R,6S,9S,12S,20S,23S,28aS)-9,23-bis((1H-indol-3-yl)methyl)-20-((S)-2-acetamidohexanamido)-3-benzyl-6-(3-guanidinopropyl)-1,4,7,10,18,21,24-heptaoxooctacosahydropyrrolo[2,1-l][1,4,7,10,13,16,21]heptaazacyclohexacosine-12-carboxamide

ID: ALA4299454

PubChem CID: 145948912

Max Phase: Preclinical

Molecular Formula: C60H79N15O10

Molecular Weight: 1170.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O

Standard InChI:  InChI=1S/C60H79N15O10/c1-3-4-20-44(68-35(2)76)53(79)72-48-32-51(77)64-26-13-12-23-43(52(61)78)69-56(82)47(30-37-33-66-41-21-10-8-18-39(37)41)71-54(80)45(24-14-27-65-60(62)63)70-55(81)46(29-36-16-6-5-7-17-36)73-58(84)50-25-15-28-75(50)59(85)49(74-57(48)83)31-38-34-67-42-22-11-9-19-40(38)42/h5-11,16-19,21-22,33-34,43-50,66-67H,3-4,12-15,20,23-32H2,1-2H3,(H2,61,78)(H,64,77)(H,68,76)(H,69,82)(H,70,81)(H,71,80)(H,72,79)(H,73,84)(H,74,83)(H4,62,63,65)/t43-,44+,45+,46+,47+,48-,49-,50-/m0/s1

Standard InChI Key:  OBWYPRDXHGPHFY-BQVAUDCASA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4299454

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1170.39

Molecular Weight (Monoisotopic): 1169.6134

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Carotenuto A, Merlino F, Cai M, Brancaccio D, Yousif AM, Novellino E, Hruby VJ, Grieco P..  (2015)  Discovery of Novel Potent and Selective Agonists at the Melanocortin-3 Receptor.,  58  (24): [PMID:26599352] [10.1021/acs.jmedchem.5b01285]

Source

Source(1):

• Scientific Literature