ID: ALA2371968

Max Phase: Preclinical

Molecular Formula: C59H76N10O9

Molecular Weight: 1069.32

Molecule Type: Unknown

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]2CC3CCCCC3N2C1=O

Standard InChI:  InChI=1S/C59H76N10O9/c1-3-4-20-45(63-36(2)70)54(73)66-48-34-52(71)61-29-14-12-22-44(53(60)72)64-55(74)46(32-41-35-62-43-21-10-9-19-42(41)43)65-56(75)50-24-13-15-30-68(50)58(77)47(31-37-25-27-39(28-26-37)38-16-6-5-7-17-38)67-57(76)51-33-40-18-8-11-23-49(40)69(51)59(48)78/h5-7,9-10,16-17,19,21,25-28,35,40,44-51,62H,3-4,8,11-15,18,20,22-24,29-34H2,1-2H3,(H2,60,72)(H,61,71)(H,63,70)(H,64,74)(H,65,75)(H,66,73)(H,67,76)/t40?,44-,45-,46-,47-,48-,49?,50-,51-/m0/s1

Standard InChI Key:  BMAPOAMSOKHHLD-ZNLSIPTCSA-N

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

Properties

Molecular Weight: 1069.32

Molecular Weight (Monoisotopic): 1068.5797

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