ID: ALA3754655

Max Phase: Preclinical

Molecular Formula: C54H76N14O10

Molecular Weight: 1081.29

Molecule Type: Protein

Representations

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]2CCCN2C1=O

Standard InChI:  InChI=1S/C54H76N14O10/c1-3-4-18-38(61-32(2)69)47(72)66-42-30-45(70)58-24-11-10-20-37(46(55)71)62-50(75)41(29-34-31-60-36-19-9-8-17-35(34)36)64-48(73)39(21-12-25-59-54(56)57)63-49(74)40(28-33-15-6-5-7-16-33)65-51(76)43-22-13-26-67(43)53(78)44-23-14-27-68(44)52(42)77/h5-9,15-17,19,31,37-44,60H,3-4,10-14,18,20-30H2,1-2H3,(H2,55,71)(H,58,70)(H,61,69)(H,62,75)(H,63,74)(H,64,73)(H,65,76)(H,66,72)(H4,56,57,59)/t37-,38-,39-,40+,41-,42-,43-,44-/m0/s1

Standard InChI Key:  IKLKELALFPRDEI-NFVVVWSGSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1081.29

Molecular Weight (Monoisotopic): 1080.5869

AlogP:

#Rotatable Bonds:

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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:

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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