ID: ALA2371967

Max Phase: Preclinical

Molecular Formula: C60H72N10O9

Molecular Weight: 1077.30

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]2CCCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C1=O

Standard InChI:  InChI=1S/C60H72N10O9/c1-3-4-21-47(64-37(2)71)55(74)67-50-34-53(72)62-29-14-12-23-46(54(61)73)65-56(75)48(32-43-35-63-45-22-11-10-20-44(43)45)66-57(76)51-24-13-15-30-69(51)59(78)49(31-38-25-27-40(28-26-38)39-16-6-5-7-17-39)68-58(77)52-33-41-18-8-9-19-42(41)36-70(52)60(50)79/h5-11,16-20,22,25-28,35,46-52,63H,3-4,12-15,21,23-24,29-34,36H2,1-2H3,(H2,61,73)(H,62,72)(H,64,71)(H,65,75)(H,66,76)(H,67,74)(H,68,77)/t46-,47-,48-,49-,50-,51-,52-/m0/s1

Standard InChI Key:  DFDCZNQATCGDRV-IURAFAQNSA-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: 1077.30

Molecular Weight (Monoisotopic): 1076.5484

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. Bednarek MA, MacNeil T, Tang R, Fong TM, Cabello MA, Maroto M, Teran A..  (2007)  Potent and selective agonists of human melanocortin receptor 5: cyclic analogues of alpha-melanocyte-stimulating hormone.,  50  (10): [PMID:17455928] [10.1021/jm0614275]

Source

Source(1):

• Scientific Literature