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

ID: ALA4299441

PubChem CID: 145948876

Max Phase: Preclinical

Molecular Formula: C64H81N15O10

Molecular Weight: 1220.45

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](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O

Standard InChI:  InChI=1S/C64H81N15O10/c1-3-4-19-48(72-37(2)80)57(83)76-52-34-55(81)68-27-12-11-22-47(56(65)82)73-60(86)51(32-41-35-70-45-20-9-7-17-43(41)45)75-58(84)49(23-13-28-69-64(66)67)74-59(85)50(31-38-25-26-39-15-5-6-16-40(39)30-38)77-62(88)54-24-14-29-79(54)63(89)53(78-61(52)87)33-42-36-71-46-21-10-8-18-44(42)46/h5-10,15-18,20-21,25-26,30,35-36,47-54,70-71H,3-4,11-14,19,22-24,27-29,31-34H2,1-2H3,(H2,65,82)(H,68,81)(H,72,80)(H,73,86)(H,74,85)(H,75,84)(H,76,83)(H,77,88)(H,78,87)(H4,66,67,69)/t47-,48+,49+,50+,51+,52-,53-,54-/m1/s1

Standard InChI Key:  DZVWJVDDMNYSPR-KBHMEJMSSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4299441

   ---

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: 1220.45

Molecular Weight (Monoisotopic): 1219.6291

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