ID: ALA2371966

Max Phase: Preclinical

Molecular Formula: C55H70N10O9

Molecular Weight: 1015.23

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]2CCCN2C1=O

Standard InChI:  InChI=1S/C55H70N10O9/c1-3-4-18-42(59-34(2)66)50(69)62-45-32-48(67)57-27-12-10-20-41(49(56)68)60-51(70)43(31-38-33-58-40-19-9-8-17-39(38)40)61-52(71)46-21-11-13-28-64(46)54(73)44(63-53(72)47-22-14-29-65(47)55(45)74)30-35-23-25-37(26-24-35)36-15-6-5-7-16-36/h5-9,15-17,19,23-26,33,41-47,58H,3-4,10-14,18,20-22,27-32H2,1-2H3,(H2,56,68)(H,57,67)(H,59,66)(H,60,70)(H,61,71)(H,62,69)(H,63,72)/t41-,42-,43-,44-,45-,46-,47-/m0/s1

Standard InChI Key:  QOZPHXSKYHWXNY-DRODSASKSA-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: 1015.23

Molecular Weight (Monoisotopic): 1014.5327

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